Crystallography & Symmetry
patterns derived from their groups
Concept

Sublattice — where it appears

A subset of a lattice which is itself a lattice, sitting inside it at a whole-number index with a correspondingly larger cell. How many there are at each index is a divisor sum in the plane, and which of them keep the parent's symmetry is a question in number theory.

Named by 30 essays across 6 fields — each of them below, with the objects they name alongside it.

Centring the five lattices. Each of the five plane lattices with the midpoint of every cell added, and the type of lattice that results — read off the reduced basis of the new point set rather than looked up. Every centring halves the cell area, so the original lattice is a sublattice of index two in the centred one, and every centred lattice is again one of the five. Two of the five come back as themselves and are therefore no richer for being centred. The rectangular and rhombic lattices exchange, which is what makes them one family under two descriptions. And the hexagonal lattice centred is rectangular — its holohedry falls from 12 to 4, so centring destroys the symmetry it was meant to display.

Centring, counted as a sublattice

Adding the centre of every cell to a lattice produces another lattice, containing the first with index two. Doing it to each of the five in turn shows why the list is five rather than ten, and why only one of the five has a centred description worth keeping.

lattices · Centring The subgroups of p4m of index 2. p4m has 7 subgroup(s) of index 2 with cyclic quotient. 3 of them keep every translation and lose operations — the lattice is untouched and the pattern loses a symmetry at every point. 4 keep every operation and lose translations, and each is named beside the basis of the sublattice it keeps, written in the parent's own axes. Each subgroup is the kernel of a homomorphism onto a cyclic group, found by enumeration; each name is found by searching changes of basis and origin until the operation sets match exactly.

Two ways down from a group

A pattern can lose a symmetry by giving up an operation or by giving up a translation, and the two are different in kind. Sorting the seventy-four subgroups of index two among the seventeen splits them twenty-nine to forty-five — and a containment test that compares operations modulo one shared lattice can only see the twenty-nine.

operations · Subgroups Sublattices of index n in the plane. For each index up to 12: the number of sublattices found by building every Hermite normal form of that determinant, and the number the Dirichlet series ζ(s)ζ(s−1) predicts — the sum of the divisors in the plane, and a longer sum in space. The two columns are computed by routines that share no code, and the figure does not appear at all if any row disagrees.

How many ways there are to thin a lattice

A sublattice of index n keeps one lattice point in n, and there is never only one way to do it. In the plane the number of them is the sum of the divisors of n; in space it is a longer sum; and both are counted here by writing every one of them down.

lattices · Sublattices Σ5: two square lattices at 36.87°. Two square lattices, one turned through 36.87° about a shared point. At this angle one point in 5 lands exactly on a point of the other lattice — 29 of the 149 drawn — and those shared points are themselves a lattice, the coincidence site lattice, of index 5. The angle comes from tan(θ/2) = 1/3, and Σ is the odd part of 3² + 1² = 10. Nothing here is measured: whether a point is shared is decided by an integer congruence.

Turn a lattice against itself and almost nothing lines up

Two copies of one lattice rotated about a shared point share that point and, at almost every angle, no other. At a discrete set of angles they share a whole sublattice — one point in three, or five, or seven — and a grain boundary built on such an orientation costs a fraction of what a general one costs, because a fraction of the atoms are already where both sides want them.

applied · Interfaces Which indices have a square sublattice. For each index up to 26: how many sublattices of the square lattice are themselves square, found by testing whether the quarter-turn maps each one onto itself; the same count as a sum over divisors, +1 for each divisor one more than a multiple of four and −1 for each one less; and the ways of writing the index as a sum of two squares. The three agree at every row, which is Fermat's theorem — and it says that 3, 7 and 11 have no square sublattice at all while 5, 13 and 17 have two.

The sublattices that stay square

A sublattice of the square lattice is itself square exactly when its index is a sum of two squares — so index five has two and index seven has none, and which superstructures a surface can form is decided by a theorem of Fermat's about primes.

lattices · Sublattices Every coincidence index is odd. The rotations that bring a cubic lattice into coincidence with itself, up to index 25: 17 distinct relations across 12 indices, each found by enumerating integer quaternions and each index computed as the size of a sublattice rather than from the usual formula — the two are then required to agree. 5 of the 12 indices carry more than one relation, which is why the tables write 13a and 13b. Every index is odd. That is not a feature of this range: a rational orthogonal matrix written in lowest terms has an odd denominator, so the factors of two always cancel.

Every coincidence index is odd, and in the plane most of them do not exist

The indices at which two copies of a cubic lattice share points are 3, 5, 7, 9, 11 and every odd number after them. There is a two-line proof that no even index can occur. Ask the same question about a square lattice and the answer is a different list entirely, governed by which numbers are sums of two squares — so Σ3, which is the commonest boundary in every metal, has no plane analogue at all.

applied · Interfaces Subgroups of index 3, across the seventeen. Every subgroup of index 3 with cyclic quotient in each of the seventeen plane groups, sorted into the two kinds: 4 keep all the translations and lose operations, 22 keep all the operations and lose translations, and the total is 26. The split is decided by whether the homomorphism onto ℤ3 kills the two lattice translations, which is a property of the kernel and not a judgement. Every one of them is found by enumeration inside the finite quotient by 3Λ, and the count for the whole classification is a measurement.

Three colours, and why most patterns cannot have them

Seventy-four of the seventeen plane groups' subgroups have index two, and every group but one has at least one. At index three there are twenty-six, and ten of the seventeen have none at all — because a symmetry of order two cannot survive being asked to permute three colours.

classification · Colour Two species on one lattice, ordered at index 2. Every position is a lattice point of the parent and none of them has moved. What has changed is which atom sits where: the larger marks are a sublattice of index 2, the smaller ones its other 1 coset, and the outlined cell is the new repeat. The lattice of positions is untouched and the repeat of the contents is 2 times as large, which is the whole of what an ordering transition does and the reason its signature is in reciprocal space rather than in the positions.

The reflections a superlattice adds

Centring a lattice makes reflections vanish. Ordering two kinds of atom onto a sublattice makes new ones appear, exactly n − 1 of them per parent cell, and their intensity is a difference rather than a sum — which is why an ordered alloy of two neighbouring elements can be invisible to X-rays and obvious to neutrons.

lattices · Sublattices Subgroups of index two, three and four. Every plane group with the number of subgroups it has at each small index, counted by enumerating the transitive actions on that many points. The zeros are the interesting entries: p3 has no subgroup of index two and the four-fold groups have none of index three, because a subgroup of index n gives an action on n points and the group has to have a quotient that can act. A rotation of order three has nowhere to go in a set of two, and one of order four has nowhere to go in a set of three that is not the identity — so the index is constrained by the point group before any geometry is done.

How many subgroups of index three

Taking operations away and closing what is left finds the maximal subgroups and stops there. Counting instead the ways a group can act on three points finds all of them — and finds that a four-fold group has none of index three at all.

operations · Subgroups The cell of 3.4.6.4, and the vertices in it. 3.4.6.4 drawn with the cell its own translations define. The lattice is hexagonal and the cell holds 6 vertexes, marked. Neither was chosen: the translations are the vertex-to-vertex vectors that carry every polygon of the patch onto a polygon of the patch, and the cell is the shortest independent pair of them. Expressed in that basis the vertices have coordinates that are exact and are not fractions — a vertex of this tiling sits at 1/(1 + √3) of a cell — which is why the detector that decides its group works in ℚ(√3) rather than in the rationals.

Eleven tilings, five groups

Hand each of the eleven uniform tilings to a detector that has never heard of tilings and ask what its symmetry is. Six of them answer p6m. Twelve of the seventeen wallpaper groups never appear at all — and the coordinates the question has to be asked in are not fractions.

classification · Tilings p = 2: 1, 3, 6, 12, 24 vertices at each distance. Every sublattice of index a power of 2, up to scale, joined when one contains the other with index 2. From the whole lattice there are 3 ways down, because a sublattice of index 2 is a line over the field of 2 elements and there are 3 of those; from each of those there are 3 again, one of which is the way back. So the counts are 1, 3, 6, 12, 24 — that is (2 + 1)·2^(k−1) — and the graph has no cycles, both of which are checked on every vertex whose whole neighbourhood was grown rather than read off the picture. The object is the Bruhat–Tits tree of the p-adic plane, and it is what the set of sublattices is rather than how many there are.

Every way down, and no way round

There are as many sublattices of a given index as the index has divisors, and counting them is where that essay stopped. This one asks what they are to each other, and the answer is a shape: an infinite tree in which every vertex has exactly p + 1 neighbours and no path ever comes back.

lattices · Sublattices At which indices a group contains a copy of itself. A filled circle where the group has a subgroup of that index which is the same plane group again. The groups with no rotation past a half-turn take every index — the lattice can be stretched along one direction by any factor. The four-fold groups take the sums of two squares and the three- and six-fold groups take the Loeschian numbers, because a sublattice invariant under a quarter or a third of a turn is an ideal in the Gaussian or Eisenstein integers and its index is a norm. The groups with mirrors take fewer still, and p4g takes only the squares.

The same group in a bigger cell

A subgroup usually gives something up. An isomorphic subgroup gives up nothing but scale — the same plane group again, on a coarser lattice — and the indices at which that is possible turn out to be the values of a quadratic form.

space-groups · Isomorphic subgroups Sums of two squares, arriving as superstructures. Which indices admit a sublattice of the same shape as the square lattice, drawn as a bar per index whose height is how many there are. The pattern is not a pattern about lattices at all: an index works exactly when it is a sum of two squares, because a similar sublattice of the square lattice is multiplication by a Gaussian integer and its index is that integer's norm. The indices that work up to 30 are 1, 2, 4, 5, 8, 9, 10, 13, 16, 17, 18, 20, 25, 26, 29, and the same list is produced here a second time by factorising rather than by searching, with the two required to agree.

The sublattices that are the same shape

Thinning a lattice usually changes its shape. Sometimes it does not: the sublattice is the parent rotated and scaled, and a drawing of it alone would be a drawing of the parent. Which indices allow it turns out to be a question Fermat answered in 1640.

lattices · Sublattices 4_1: which index gives which group. The isomorphic subgroups of a 4₍1₎ screw group, index by index. An index sharing a factor with 4 gives nothing — the translation cannot be written on the new cell at all — and the rest give a screw whose index is the old one times the inverse of p modulo the axis order. So the answer alternates: some indices give the group back and others give its mirror image, and which is which is decided by p modulo the order of the axis.

A bigger cell, and sometimes the mirror

An isomorphic subgroup gives up nothing but scale — the same group again on a coarser lattice. In space the screw axes sharpen the question, and the answer contains a surprise: a cell three times taller holds the group's enantiomorphic partner, so a left-handed screw contains a right-handed one with nothing done to the crystal but a change of description.

space-groups · Isomorphic subgroups Sublattices of index n, in space. How many sublattices a three-dimensional lattice has at each index, beside the plane's answer, with the Hermite enumeration and the coefficient of ζ(s)ζ(s−1)ζ(s−2) in separate columns. The two are computed by routines sharing no code, and a row where they disagreed would be a failure rather than a result. The last column counts the ones that survive every operation of the cubic group, and it is almost always empty.

The three that stay cubic

A lattice in space has far more sublattices than one in the plane — 651 of index sixteen against 31 — and almost none of them keeps the symmetry it came from. The ones that do exist at indices m³, twice m³ and four times m³, there is exactly one at each, and they are the primitive, face-centred and body-centred cubic lattices, arrived at by asking which sublattices keep a symmetry rather than by enumerating centrings.

lattices · Sublattices monoclinic: 9 twin laws, 1 of them exact. The twin laws of a monoclinic lattice: a two-fold about the row [uvw] paired with the plane (hkl) it is meant to be a mirror in, kept when the twin index is at most six and the obliquity at most six degrees, which are Friedel's own limits and are a convention rather than a theorem. 9 of the 9 are listed. The index n is how many lattice nodes there are per node the operation restores, computed from the integers and checked against the sublattice built from the plane and the row. The obliquity is the angle between the row and the plane's normal: 1 of these laws have none, and for those the operation restores a sublattice exactly.

The index and the angle a twin misses by

Whether a crystal will twin on a given operation is decided by its lattice, not by its structure. Two numbers decide it: how many lattice nodes there are per node the operation restores, and how far the operation is from being a symmetry at all. Both are computed from integers, and one of them is a fiction that has to be labelled as one.

applied · Twinning 342 unlabelled spots, cell volume 52. A bag of 342 reflection positions with no indices on them, collected out to a bound of 3 on each index. Their pairwise differences generate the reciprocal lattice; a basis of that is taken by integer elimination and then reduced, and the reduced basis is printed. Its determinant is 52, which is the volume of the cell the reflections were computed from — so the cell has been recovered from positions alone, with no intensity used anywhere.

A cell from a bag of spots

A single-crystal experiment returns a list of directions with no labels on them. Recovering the cell is recovering the lattice those directions generate, and the whole of it is take differences, reduce, read the answer. What no quantity of data settles is whether the lattice found is the true one or a sublattice of it.

applied · Indexing Σ5: three lattices in one picture. Two copies of the square lattice turned by 36.87 degrees against one another — one drawn pale, one drawn in the second colour — with the points they share ringed. The fine dots are the lattice generated by both together, the DSC lattice, which contains each crystal with index 5 exactly as the coincidences sit inside each crystal with index 5. Three lattices nested at the same index, and the middle one is the crystal.

The dislocations a boundary allows

Two crystals meeting at a coincidence angle share one lattice and generate another. The second is where a boundary's own defects live, its shortest vector is one over the square root of the index, and a dislocation's energy is the square of that.

applied · Interfaces The alias accounts for every line and predicts more. The observed lines above, and below them the grid of a supercell that explains all of them. The full ticks are the observed lines, which the alias reproduces exactly; the faint ones are lines the alias predicts and nobody saw. That second set is the only thing that separates the two cells, and it is why an indexing criterion has to charge for unobserved lines rather than measure agreement.

Every alias is a supercell

A cell that explains every line of a powder pattern is not a near miss and not a coincidence: its reciprocal grid contains the true one, which means its own cell is a superlattice of the true cell. So the ambiguity of indexing is the arithmetic of superlattices, and it can be counted — two cells with one unknown, sixteen with two, sixty-two with three, all of them accounting for the same twenty lines exactly.

applied · Indexing How many similar sublattices the cubic lattice has at each scale. Every integer matrix satisfying MᵀM = α²I, counted up to the lattice's own point group by marking orbits rather than dividing. The even scales are drawn apart because they are the ones that give nothing new: a factor of two in the scale never produces a shape the smaller scale did not already have.

The shapes a lattice in space can thin to

In the plane, which indices admit a sublattice of the same shape is a question about which integers a quadratic form represents, and Fermat answered it. In space the question collapses: taking determinants shows the index is always a perfect cube, so there is nothing to represent. What is left is how many there are at each cube — and for a hexagonal lattice, whether there are any at all depends on one number.

lattices · Sublattices Twenty-two halvings the fourteen lattices permit. Every lattice has exactly seven subgroups of index two, whatever its shape. The third column is how many of the seven the lattice's own group carries onto themselves, and the fourth is how many of those survive as distinct types once a change of basis within the type is allowed to identify them. The running total ends at twenty-two, which with the fourteen grey lattices is the thirty-six magnetic Bravais lattices — and the row that ends at zero is the face-centred cubic lattice.

The halving a lattice will not permit

Admit time reversal and a lattice splits into points that leave the moments alone and points that reverse them. The second set is a coset of a subgroup of index two, and every lattice has exactly seven of those, whatever its shape. What differs is how many of the seven the lattice's own symmetry survives — and the face-centred cubic lattice survives none of them.

lattices · Magnetic Which indices a screw axis contains itself at. The fifteen kinds of axis a space group may have, against the index of the sublattice taken along the axis. A filled cell is an index at which the axis contains a copy of its own kind; the darker cells are the indices at which what comes back is the mirror image instead. A pure rotation axis is filled everywhere and a screw is not, and which indices a screw loses is decided by one congruence rather than by any geometry.

A screw that contains its own mirror image

No operation of a crystal turns a right-handed screw axis into a left-handed one — that is what makes the eleven enantiomorphic pairs pairs. And yet a 4₁ axis contains copies of 4₃ as subgroups, at every index congruent to three modulo four. One congruence decides both which indices are possible and which hand comes back, and it is the same congruence for all fifteen kinds of axis.

space-groups · Isomorphic subgroups The same terms, added in two shapes. Partial sums of the alternating 1/r sum over the simple cubic lattice, taken over expanding cubes and over expanding spheres. The terms are identical and only the order differs. The cubes creep towards 1.747565 — 1.7258 by the last point drawn — and the spheres do not settle at all, landing at -3.527 after passing through values on both sides of it. A conditionally convergent sum has no value until the order is named.

The sum whose answer depends on the shape

Give the points of a cubic lattice alternating signs and add up one over the distance. Added over expanding cubes the total creeps towards 1.747565; added over expanding spheres it does not converge at all, landing on both sides of that number and never settling. The terms are identical and only the order differs. Splitting the sum in two with the theta transformation gives it a value — ten decimal places from a few thousand terms.

lattices · Lengths One crossing or the other, and never both. Two events on a square patch of lattice: a path of occupied sites crossing from left to right, and a path of vacant sites crossing from top to bottom. On the triangular lattice exactly one of them happens in every configuration tested — the claim is combinatorial rather than statistical, so one counterexample would end it. On the square lattice both can fail at once, and do, in more than a quarter of the configurations. That difference is the whole of what follows.

The threshold a symmetry pins down

Occupy sites at random and somewhere the occupied ones first join up across the crystal. For almost every lattice that occupancy is known only to a few digits. For the triangular lattice it is exactly a half, and the reason is that on a lattice whose faces are all triangles an occupied path and a vacant path cannot slip past each other — a statement about one configuration at a time, with no probability in it.

diffraction · Disorder What lies between a group and its copies at index 25. For each group, the lattices carried to themselves by its point group that contain a copy of the group at index 25, arranged by index, with lines for containment; each lattice is labelled by the Gaussian or Eisenstein integer that generates it. Copies are the bottom row, drawn large when nothing lies between them and the whole lattice. p4: 3 copies at index 25, 0 maximal, with invariant lattices between of index 5; p4m: 1 copies at index 25, 1 maximal, with invariant lattices between of index none.

The primes a cell can grow by

A plane group contains copies of itself in bigger cells, and the International Tables list the ones that are maximal — the copies nothing else sits between. For p4 they come at 2, at 5, 13, 17 and 29 twice each, and at 9 and 49 once, and the list is the list of primes of the Gaussian integers. Put mirrors on the pattern and the copies at 5 and 13 vanish while 25 becomes maximal: a mirror cannot keep one factor of a prime without the other.

space-groups · Isomorphic subgroups Free going down, two conditions going up. The edge between p2 and p4 in the diagram of maximal translationengleiche relations, read in both directions. Downwards it costs nothing: the quarter-turns are discarded and the lattice is exactly the lattice that was there, so every p4 pattern contains a p2 pattern. Upwards the added quarter-turns must carry the lattice onto itself, which forces the cell to have equal edges at a right angle — two conditions on a general oblique cell, which has only two parameters to give. So a p2 structure has a p4 supergroup exactly when its measured cell happens to be square, and the question is about the metric rather than about the group.

Going up costs the cell a parameter

The usual asymmetry — finitely many maximal subgroups below, infinitely many minimal supergroups above — is false in both halves for a plane group. Both directions are infinite and equinumerous index by index. The real asymmetry is that 17 of the 31 edges cost the lattice a parameter going up and nothing going down.

operations · Subgroups P4₁: the lattices, as an ideal across and a multiple along. Every sublattice the point group of P4₁ carries to itself, indexed by the norm of the ideal it uses across the axis and by the multiple it takes along it. The entry is the space group that sits on it: the parent's own type in one colour, a different type in the other, and a dash where no group with the parent's point group survives at all. A dot marks a lattice that is maximal — one whose step is a single prime, across or along, with nothing between it and the whole. The rows and columns are two divisibility orders and the table is their product, which is the shape the plane's answer predicted.

An ideal across and a prime along

In the plane a copy of a group inside itself grows by a prime ideal, and the maximal indices are the norms of the primes of a ring. In space with one principal axis there are two directions to grow in, and the question the plane left was whether the two constraints multiply. They do not — and the place they fail is an index the plane calls maximal, because the step in between carries the group's mirror image.

space-groups · Isomorphic subgroups A row of coefficients for every group. For eight of the seventeen, the number of sublattices of each index that the group's point group carries to itself. A nought means the group has no copy of itself at that index at all. p1 and p2 preserve every sublattice, so their rows are the counts of sublattices themselves — 1, 3, 4, 7, 6, 12 — which is the sum of the divisors. The rows thin out as the point group grows, and p4m and p6m have almost nothing in them. Every row is a sequence a Dirichlet series can be built on, and the next figure is what that series factors into.

A row written as a product

Every group's copies of itself sit at a row of indices, and every row so far has been read one entry at a time. Counting all of them at once turns a row into a Dirichlet series, and every one of the seventeen rows factors into a product over the primes — which is the statement that a copy is a chain of maximal steps, written as arithmetic. The plainest group of all has the most famous series in mathematics.

space-groups · Isomorphic subgroups One lattice, two copies of pm. pm on a lattice doubled across its mirrors. The mirrors of the parent are every vertical line; a copy of pm on the doubled lattice has mirrors every other line, and there are two ways to choose which — the solid set or the dashed set. Both are copies of pm with the same lattice and the same point group, and no translation of the parent carries one onto the other, because the translation that would is exactly the one the doubling removed. So a count of invariant lattices is not a count of subgroups, and the gap is visible in the smallest case there is.

A lattice is not a subgroup

Every count of copies so far has counted lattices, and the International Tables count subgroups. One invariant lattice can carry several copies of a group that nothing in the parent carries onto one another — pm's doubled lattice carries two, with its mirrors on the even lines or the odd ones — and how many is a cohomology computation, a first where the classification of the seventeen used a second.

space-groups · Isomorphic subgroups Seven indices in 40, and one lattice at each. For every index to 40, how many sublattices of a cubic lattice there are and how many of them the full cubic point group carries to itself. The first number runs into the hundreds; the second is nought at almost every index and one at 1, 2, 4, 8, 16, 27, 32. A cubic point group is forty-eight conditions on a sublattice, and forty-eight conditions leave very little. The richest point group in three dimensions has the poorest arithmetic of copies, and the two are the same fact.

The richest group has the poorest arithmetic

A plane group with no symmetry has seven hundred and sixty-two sublattices to grow by; one with a six-fold axis and mirrors has eight. Take the trend to its end in space and a cubic group has six to index forty — one at every cube, one at twice a cube, one at four times a cube, and nothing anywhere else. Every operation of a point group is a condition, and forty-eight conditions leave almost nothing.

space-groups · Isomorphic subgroups

Named alongside it

The objects these essays reach for when they reach for this one.

IndexIsomorphic subgroupGaussian integerHermite normal formHolohedryMaximal subgroupSubgroupSuperstructureBravais latticeCentringDivisor sumKlassengleiche

All concepts