Crystallography & Symmetry
patterns derived from their groups
Concept

Subgroup — where it appears

A subset of a group's operations that is a group in its own right, and the way one structure's symmetry sits inside another's. A crystal losing symmetry moves to a subgroup, and how many equally good ways it can do so is the index.

Named by 28 essays across 7 fields — each of them below, with the objects they name alongside it.

The thirty-two crystal classes. Every crystallographic point group, as a stereogram. Each was found by enumerating the subgroups of m3̅m and of 6/mmm, and each diagram is the orbit of one general direction under the group, filled where the pole is in the upper hemisphere and open where it is in the lower — which is the only thing in the picture that tells a rotation from a rotoinversion.

Thirty-two, and no others

There are exactly thirty-two ways a crystal can be symmetric about a point. Not thirty-two that anybody has catalogued — thirty-two that a finite search produces, from two starting groups, with every step of the reduction counted separately so that no two of them can quietly compensate.

point-groups · Crystal classes The crystal classes 3m, 3̅m, 6̅2m. 3m, 3̅m, 6̅2m: the orbit of a general direction under each group, giving 6, 12, 12 poles, with general positions and symmetry elements. Filled marks are poles above the plane of the page and open ones below it.

3m1 and 31m are one class

This site has an essay arguing that p3m1 and p31m are genuinely different groups. As point groups the same two objects are one class — and the two subgroups are each normal in the hexagonal holohedry, so nothing in the lattice relates them. What does is a rotation of thirty degrees.

point-groups · Crystal classes The thirty-two, by crystal system. 32 classes in 7 crystal systems. Each column is one crystal system and each cell one class, ordered by the number of operations it holds. Nothing here is tabulated: the classes come from the enumeration and the marking from a character sum over each group.

The holohedry is the ceiling

A crystal never has more point symmetry than its lattice. That single containment decides which system a class belongs to, why there are seven systems and not thirty-two, and why a lattice can be more symmetric than the crystal sitting on it — which is the usual case rather than the exception.

point-groups · Crystal classes p4 inside p4m, by area. A fundamental domain for p4m beside one for p4, drawn by the same construction on the same grid. p4 sits inside p4m with index 2: it has 8 ÷ 4 = 2 times as few operations to rebuild the pattern with, so it needs 2 times as much of the cell to rebuild it from — measured here at 1.51 times as many samples. The two domains are one region and 2 copies of it, and the ratio between them is the index rather than a coincidence of shape.

Domains of a subgroup

A group with half the operations needs twice as much of the cell to rebuild the pattern from. That single sentence is the index arithmetic of the whole classification, and it turns the containments among the seventeen into a statement about area.

operations · Fundamental domain Everything class m3̅m can descend to. The 25 crystal classes that are subgroups of m3̅m, arranged by order, with the 56 maximal steps between them drawn as edges. The order of each row is printed down the left, so the index of any step is the ratio of the two rows it joins. A symmetry-lowering transition can only be continuous when it goes down one of these edges, and the index on the edge is the number of domain states the transition produces. A descent of several steps is possible but has to happen discontinuously or through the intermediate classes.

The descent of symmetry is a lattice, not a tree

Which classes a crystal can fall to when it loses symmetry, drawn as a graph with the index on every edge. It is routinely called a tree and it is not one — a class can be reached from its parent by several different routes of the same total index, and which route a material takes is a physical question the diagram deliberately leaves open.

applied · Domains The friezes inside the seventeen. Every plane group contains frieze groups: keep only the operations that map one lattice row onto itself and what is left is a group on a strip, which must be one of the seven. Across all seventeen plane groups and their principal directions, all seven frieze groups appear. The commonest is p2, in 9 of the 32 rows examined.

The friezes inside the seventeen

Take one lattice row of a wallpaper pattern and keep only the symmetries that leave that row where it is. What survives is a frieze group — and which of the seven it turns out to be is a fact about the plane group that its symbol does not state.

classification · Friezes 4 lattices. 4 lattices: cubic P, with 48 symmetries; cubic C, with 16 symmetries; cubic I, with 48 symmetries; cubic F, with 48 symmetries. The corner points are the conventional cell; the points in the second colour are the centring translations, drawn at every position inside the cell rather than one per face. The cell shapes are the picture's, chosen so no two systems look alike; only the angles a system is defined by mean anything.

Forty-eight becomes sixteen

Centre one face of a cube and the four threefold axes along its body diagonals are gone. That sentence is usually offered as a fact to accept; it is a computation whose answer is a number, and the number says which lattice you got instead.

lattices · The fourteen Bravais lattices 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 Two-colourings of the seventeen. How many ways each of these 17 plane groups can be two-coloured so that every symmetry either preserves the colours or exchanges them. 74 in all, each one a subgroup of index two enumerated by trying every assignment of colours to a generating set and keeping the assignments that turn out to be consistent. p3 admits none: a homomorphism onto a group of order two has nothing to send a three-fold rotation to but the identity, and once the rotation and its conjugates are killed nothing is left to reverse the colours. pmm admits the most, with 15. Every count is one less than a power of two because the homomorphisms of a group onto the two-element group are the non-zero elements of a vector space over that field.

Two colours, and a symmetry that swaps them

A chessboard and a grid of identical squares have the same group, which is plainly not what anybody sees. Admitting the colour swap as an operation gives a finer classification — and one of the seventeen turns out to admit no two-colouring at all.

classification · Ornament How many ways each class can lose symmetry. Every crystal class, with the number of distinct classes it can descend to — 247 parent-and-child pairs in all across the thirty-two, counted up to conjugacy in the parent, which is the equivalence that says two descents differing only by which axis was chosen are one transition. The count rises steeply with the order of the parent, which is why the cubic and hexagonal holohedries dominate the list of materials with rich domain structures.

Two hundred and forty-seven descents, or two hundred and twelve

How many distinct ways can a crystal lose symmetry? Counting parent-and-child pairs up to conjugacy in the parent gives 247. The standard enumeration in the ferroics literature gives 212, and the operation that merges the extra thirty-five turns out to be a rotation through forty-five degrees — which no lattice may have, and which no integer matrix in a lattice basis can therefore express.

applied · Domains The most of an icosahedron a crystal can keep. Every subgroup of the sixty rotations of an icosahedron, found by closure, with the crystallographic ones marked — those whose rotation orders are all among the 1, 2, 3, 4 and 6 that a three-dimensional lattice admits. The largest is 23, of order 12, at index 5; everything containing a fivefold axis is refused. So a crystal containing an icosahedral molecule may fix a twelfth of the molecule's own symmetry and no more, and the remaining 5 orientations have to be related by something other than the site's symmetry.

The most of an icosahedron a crystal can keep

C₆₀ sits in crystals and virus capsids sit in crystals, and neither of them stops being icosahedral. What a lattice can fix is a subgroup — and the largest crystallographic subgroup of the sixty rotations has order twelve, at index five. The five are Kepler's five cubes.

restriction · Local symmetry Every plane group from at most 4 operations. For each group, the fewest operations that generate the whole of it — the point operations and both lattice translations, since a group that does not reach its own translations is a different group. The floor is the abelianisation's number of invariant factors, which no group can beat, and the search is exhaustive over the operations within one cell of the origin. 14 of the seventeen meet their floor, which settles those exactly; the other 3 need more than the abelian argument can see, and p3m1 needs three where its abelianisation is cyclic.

How few operations make a pattern

A plane group is infinite, and a handful of its operations is enough to rebuild all of it. How small a handful is a question with a floor from the abelianisation and a ceiling from an exhaustive search, and for fourteen of the seventeen the two numbers meet.

operations · Presentations 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 orders 5 and 7 reach a site of symmetry 1 and no more. A molecule whose only symmetry is one n-fold axis, and the highest site symmetry it may occupy in any of the 45 space groups this site builds. The site's symmetry has to be a subgroup of the molecule's, so the site's order must divide n and the site group must be cyclic. Orders 1, 2, 3, 4 and 6 reach a site of their own order. Orders 5 and 7 reach one, because no site symmetry in any space group contains an operation of order five or seven — the orders available are 1, 2, 3, 4, 6, computed by asking every operation of every group whether it moves a point. A five-fold molecule keeps its axis; the crystal simply has no use for it.

What a molecule gives up to sit in a crystal

A molecule brings its own symmetry. A crystal offers sites with symmetries of their own, and the two have to be compatible — the site's symmetry must be a subgroup of the molecule's. So a molecule may always keep more than its site offers, and a molecule with a five-fold axis may sit only where the crystal offers nothing at all.

restriction · Local symmetry 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 Ten ways for space to be flat. The thirteen groups, with each mirror-image pair counted once, because a shape and its mirror image are the same shape. 3 of the ten arrive that way — the three-fold, four-fold and six-fold screws, which are the enantiomorphic pairs this collection already counts among the two hundred and thirty. Six of the ten are orientable and four are one-sided.

Ten ways for space to be flat

Thirteen of the two hundred and thirty space groups hold no point still, and folding space along one of them gives a shape with no curvature anywhere. There are ten such shapes, not thirteen, and the difference is the same eleven pairs that separate 230 from 219.

space-groups · Flat space 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 What a crystal keeps of itself in a field. Each class, with what is left of it when a field is applied along the axis of its own setting. The residual is the intersection of the class with the field's own group, computed on matrices and matched against the thirty-two rather than named by hand. Where the residual is the class itself, the field takes nothing away — and for an electric field those are exactly the polar classes.

What a crystal keeps in a field

Curie's principle says the symmetry of an effect contains the intersection of the symmetries of its causes. Applied to a crystal in a field that is an intersection of two groups, one of them infinite — and it comes out exactly, class by class, as a subgroup that decides which effects are permitted next.

point-groups · Curie Every subgroup of index two is normal; at index three most are not. For each of the seventeen plane groups, its abelianisation and the number of normal subgroups of each small index against the number of subgroups of that index. The index-two column is complete every time, because the left and right cosets of a subgroup of index two are the same pair of sets. At index three and four the two numbers part, and the gap is what normality costs: a subgroup that is carried to a different subgroup by some operation of the group it sits in.

The quotient each normal subgroup leaves

Two hundred and eighty-one subgroups of index four across the seventeen plane groups, and ninety-seven of them normal. Which ones, and what is left when they are divided out, needs no enumeration at all: below order six every group is abelian, so a normal subgroup of small index is a subgroup of the abelianisation and its quotient is decided by a product of greatest common divisors.

operations · Subgroups One group refuses two colours and three refuse three. The two counts side by side, with the rows that refuse a number of colours marked. p3 is the only group with no two-colouring; p4, p4m and p4g are the only ones with no three-colouring. Neither list is a subset of the other and both come from the same arithmetic — a rotation order that divides nothing the symmetric group has.

What a half-turn does to three colours

Ten of the seventeen plane groups have no three-colouring, because a half-turn cannot permute three colours cyclically — that is the first rung of this ladder and it is true. Drop the word cyclically and the answer changes completely: a half-turn permutes three colours perfectly well by swapping two and fixing one, and only the three four-fold groups refuse three colours at all.

classification · Colour Thirty-two classes, from fourteen Gram matrices. The five hundred and ten subgroups sorted by how many operations of each kind they contain — a determinant and a trace decide which of the ten kinds a matrix is. Thirty-two answers come out, and they are the thirty-two crystal classes: matched against the construction elsewhere in this collection by signature rather than by name, since nothing here names a point group.

Thirty-two from fourteen matrices

Write the fourteen Bravais lattices as Gram matrices, ask each one which integer matrices preserve it, and take every subgroup of every answer: five hundred and ten of them. Sort those by how many operations of each kind they contain — which a determinant and a trace decide — and thirty-two answers come out. They are the crystal classes, from a construction in which no point group is ever named.

point-groups · The fourteen Bravais lattices Seventy-three arithmetic classes, from fourteen groups. Every subgroup of every lattice's own group, split by whether the subgroup's own Bravais group is that lattice's. The ones that are not belong to a lower lattice and are counted there, which is what stops the same class being counted twice. The running total ends at seventy-three, and no conjugacy in GL(3, ℤ) was ever decided.

Seventy-three, without a search

The unit a space group is built from is a point group together with the lattice it acts on, and there are seventy-three of them. Getting there looks like it needs conjugacy in GL(3,ℤ), which is a search this collection tried and abandoned. It does not: every finite group of integer matrices carries a canonical larger group that says which lattice it belongs to, and once that is computed the search has nothing left to do.

point-groups · The fourteen Bravais lattices Cubic means the Sylow 3-subgroup is not normal. The thirty-two sorted two ways at once: by crystal system and by whether the Sylow 3-subgroup is normal. Two of the four boxes are empty, so the two properties coincide exactly. That gives 'cubic' a definition with no geometry in it — a class is cubic when its threefold subgroups are conjugate to each other rather than unique — and it explains why a cubic class has no principal axis: a group cannot single out one member of a conjugate family.

How many axes there are is a Sylow count

Sylow's theorems say that the subgroups of prime-power order in a finite group are all conjugate and that how many there are is congruent to one modulo the prime. Applied to the thirty-two crystal classes that arithmetic counts axes: the number of Sylow 3-subgroups is the number of equivalent threefold directions, it is four in exactly five classes, and those five are the cubic ones. So cubic has a definition with no geometry in it.

point-groups · Crystal classes The table of marks of 4mm. Every conjugacy class of subgroup of 4mm, against every other. The entry is the number of cosets of the column's subgroup that the row's subgroup holds still. The first row is the identity, which fixes everything, so it is the size of each coset space; the last column is the whole group, whose only coset is fixed by everybody.

The table that decides every action

Burnside's lemma counts orbits and stops there — two completely different actions with the same orbit count are indistinguishable to it. The object that settles the whole question is a square table whose entries count fixed cosets: lower triangular because a subgroup fixes no coset of anything smaller, positive on the diagonal because it fixes its own, and therefore invertible. Inverting it turns a list of fixed-point counts back into the orbits themselves.

point-groups · Counting 19 site symmetries, and the counts each can impose. Every distinct site symmetry across the space groups this site builds, named by the multiset of its operation types, with the orientation counts a disordered molecule there may take. The counts are the indices of the site group's subgroups, computed by closing subsets under multiplication rather than looked up. Nearly every row offers every divisor of its order. One does not: a site of order twelve whose group is the tetrahedral rotation group refuses an orientation count of two, because that group has no subgroup of order six.

How many orientations a disorder needs

A molecule at a site with more symmetry than it has resolves the contradiction by occupying several orientations at once. How many is not fitted: it is the index of the molecule's symmetry in the site's, so the occupancy is the reciprocal of a whole number — and one site in the census refuses a divisor of its own order.

restriction · Local symmetry Disorder models against occupancies, site by site. Every distinct site symmetry in the space groups built here — 19 of them — with its order, its number of subgroups, the number of distinct disorder models, which are the subgroups up to conjugacy by the operations of the site symmetry, and the number of different occupancies those models can have. The last column is the largest number of models that share one occupancy. In all, 162 models share far fewer occupancies; the most crowded is 4/mmm, where 11 different models all give an occupancy of 1/4. At every site, the classes of operation a model keeps separate it from every other model with the same occupancy.

The occupancy does not name the disorder

A molecule disordered on a special position takes a number of orientations fixed by a group index, and its occupancy is the reciprocal. Many different disorders share one occupancy — eleven at a single kind of tetragonal site — and what separates them is which of the site's operations the molecule keeps, which the averaged structure records and the occupancy does not.

restriction · Local symmetry Subgroups, the classes a group sorts them into, and the sets its normaliser does. For every plane group, the number of subgroups of index two and of index three, the number of conjugacy classes those fall into under the group's own operations, and the number of sets they fall into under its Euclidean normaliser. Over the seventeen there are 74 subgroups of index two in 74 classes and 56 sets, and 82 of index three in 36 classes and 32 sets. 9 of the thirty-four rows have fewer sets than classes, which is where the tables' "equivalent" entries come from. Counts of subgroups and of classes agree with an independent count from transitive actions on n points.

Three of them, and they are equivalent

The subgroup tables print a count and sometimes a word beside it. Three subgroups of one type may be three copies the group itself shuffles, or three the group holds firmly apart and only a change of description exchanges. p3 has three copies of itself at index three, no operation of p3 moves any of them, and one shift by a third of a cell exchanges all three.

operations · Normalisers 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

Named alongside it

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

IndexCosetConjugacy classCrystal classPoint groupHolohedrySite symmetrySublatticeKlassengleicheNormal subgroupNormaliserOrbit

All concepts