Crystallography & Symmetry
patterns derived from their groups
Concept

Counting — where it appears

Determining how many distinct objects of a kind there are, by an argument that closes rather than by a tally. What makes such a count a theorem is a stated rule for when two objects are the same one, which is why an equivalence is named beside every number here.

Named by 21 essays across 6 fields — each of them below, with the objects they name alongside it.

What each group leaves distinct. The number of genuinely different ways of putting 2 species on the cells of a 4 × 4 block, for 9 plane groups. Every row starts from the same 65,536 arrangements; what differs is the group identifying them. Each count is Burnside's average of fixed points, and each was required to divide exactly by its group's order.

Every colour count at once

Eight hundred and five structures is the answer for two species on sixteen sites. For three species it is a different sum, and for four another. Averaging cycle counts instead of fixed-point counts turns the answer into a polynomial — and refining the same average says how many structures there are at each composition, which is the number anybody actually needs.

operations · Counting 60 vertices, 12 pentagons. A closed net with three edges at every vertex: 60 vertices, 90 edges and 32 faces, of which 12 are pentagons and 20 are hexagons. The pentagons are picked out in the second colour. Their number is not a property of this cage — it is twelve for every closed trivalent net of pentagons and hexagons, at any size, and the hexagon count is free.

Twelve pentagons, and no way round them

The crystallographic restriction forbids a five-fold face in a flat repeating net. Curve the net into a closed cage and the same three lines of arithmetic require exactly twelve of them — at any size, with the hexagon count free. What a lattice forbids, closing up compels.

restriction · Curvature a general quadrilateral tiles. A general quadrilateral — convex, with no equal sides and no parallel edges — with copies placed by half-turns about edge midpoints. The patch was checked by sampling 2000 points inside a disc: every one of them lies in exactly one tile, so there is no gap and no overlap anywhere in the region tested.

Which shapes tile by themselves

Every triangle tiles the plane. So does every quadrilateral, convex or not. Six sides admits three families, seven sides admits nothing at all — and the five-sided case took a hundred years and finished with a computer search. The bound at seven needs no search: it is Euler's relation with the curvature set to zero.

classification · Tilings 75 rod groups over 27 axial classes. Each axial crystal class, with the number of rod groups it carries: every consistent choice of translation along the axis, in every way the class can sit on the rod, with two groups counted as one when a shift of the origin along the rod or a turn about it carries one onto the other. The total is 75, and every row as well as the total agrees with the International Tables, which are compared with this enumeration rather than used to produce it.

Seventy-five ways to be a thread

Eighty layer groups and seventy-five rod groups are usually quoted, both as numbers from the literature. The second is derived here, class by class — and the total alone turned out to be no check at all, because two errors of six groups each give seventy-five as well.

classification · Subperiodic Order 5: 32,768 arrangements. An Aztec diamond of order 5, with every possible dimer drawn at an opacity equal to the fraction of arrangements it appears in — a probability computed exactly, by counting the arrangements of the region with that dimer's two sites removed, rather than sampled. The four corners come out nearly certain and the middle nearly even, with a circle between them. The most certain dimer here occurs in 0.97 of the arrangements, which is 1 − 2⁻5 exactly, so nothing is frozen at any finite size.

How many arrangements one rule allows

Every count in this collection so far has been a count of symmetries, or of orbits under one. Here is a different count: the arrangements a purely local rule permits on a fixed lattice, with no symmetry quotient anywhere in it. The answers are enormous, they are exact, and the useful quantity is not the number but its growth per site.

aperiodic · Entropy Arrangements per site, falling towards the exact value. The number of configurations of an L × L torus obeying the ice rule, taken to the power of one over the number of sites. The largest computed here is 4,484,823,396 configurations on a 7 × 7 torus. The values fall towards Lieb's exact 1.54 from above, and every one of them is above Pauling's estimate of 1.5 — which undercounts, because it treats the vertices as independent and they are not.

The arrangements a crystal keeps at absolute zero

Ice has a residual entropy, and the number a calorimeter measures is the logarithm of a count of arrangements. Pauling's one-line estimate of that count is out by two and a half per cent; the exact count in two dimensions is available, falls towards its limit from above, and the whole disorder is invisible to a diffraction experiment, which sees only the average.

aperiodic · Entropy Observations per unknown, against resolution. Unique reflections divided by refinable parameters, for a triclinic cell, no angle a right angle, with three coordinates and six displacement parameters for every atom and one non-hydrogen atom per 18 ų, in a molecular crystal. The scale is logarithmic because the fall is a cube: 16.3 at 0.8 Å and 0.30 at 3 Å. The line at one is where a determination stops being over-determined, and it is crossed at about 2.0 Å.

The unknowns against the observations

A structure determination is a fit of some number of parameters to some number of measurements, and both counts can be worked out before any data exist. The ratio turns out not to depend on how large the crystal's cell is, or on how symmetric it is — only on the resolution, and on that as a cube.

diffraction · Resolution Every vector realised, and not at the same hexagon count. Each row is a set of faces other than hexagons whose charge — the sum of 6 − k over them — comes to twelve, which is what a closed trivalent net on the sphere must pay. Each column is a number of hexagons added to that set, and the entry is how many different solids exist with exactly those faces, found by winding up every arrangement of them into a spiral. A dash means the search found none; a question mark means the planar reader declined the row and it is not evidence either way. Every row has an entry somewhere, which is Eberhard's theorem, and the first one is at 0, 2, 3, 4 hexagons depending on the row — so the charge decides everything except the number of hexagons, and the number of hexagons is not a function of the charge.

Everything except the hexagons

Three counts of what a closed net must carry end on the same admission: an arithmetic saying what a net must charge does not say that a net exists. Eberhard's theorem says how close the charge comes to being enough, and the answer has a shape nobody would guess — it fixes every face count except the hexagons, and the hexagons are exactly the entry it cannot see.

restriction · Curvature The fewest contacts twelve pentagons can have, by size. For every cage of pentagons and hexagons up to forty-four atoms, the number of pairs of pentagons sharing a bond. The lower line is the fewest any cage of that size achieves — 30, 24, 21, 18, 17, 15, 14, 12, 11, 10, 9, 8 — the upper line the most, and the dashed line the bound that counting edges gives: the twelve pentagons carry sixty edges between them, a contact uses two and an edge to a hexagon uses one, so the contacts cannot fall below 30 − 3h with h hexagons. The bound is attained while the hexagons are few and goes loose at five, after which each extra hexagon removes about one contact rather than three. The number of cages at each size is printed beneath, and it is the least rather than the average that the bound is about.

How close the twelve must be

The charge fixes twelve pentagons and says nothing about where they go, because it is a sum over faces and cannot see which face touches which. What it cannot see is a graph on twelve points, and the fewest edges that graph can have falls from thirty to eight over the cages a census reaches — then keeps falling at a rate that puts its first zero exactly where the truncated icosahedron is.

restriction · Curvature Two, seventeen, two hundred and thirty, and then. The number of arithmetic crystal classes and the number of crystallographic groups in each of the first six dimensions, with the second divided by the first. The classes multiply by between five and fourteen a dimension; the groups multiply by much more, and the quotient — how many groups an average class carries — goes 1.00, 1.31, 3.15, 6.74, 36.5 and 339. The last column says what is derived on this page and what is quoted: the plane in full, six of the seventy-three classes in space, and nothing at all above three dimensions, where the counts come from machine enumerations of the 1970s onwards.

Finitely many is not few

Bieberbach's third theorem says each dimension holds finitely many crystallographic groups and gives no idea how many. The counts are 2, 17, 230, 4783, 222018 and 28927922, and dividing them by the number of arithmetic classes says which of the classification's three steps supplies the explosion — the step that attaches translations, not the one that finds the matrix groups.

restriction · Finiteness Every arrangement on a torus 4 across, sorted by defects. The transfer matrix that counts ice arrangements chooses, at each vertex, the one horizontal arrow the rule permits. Enumerating both choices instead and carrying a polynomial that records how many vertices end up with three arrows in or three out gives the number of arrangements at every defect count at once. The first column, drawn solid, is the ice count — 2970 arrangements with no defect at all, which is the number the earlier transfer matrix gives and is checked against it. The second column is empty: no arrangement has exactly one defective vertex, because a defect carries a charge and the charges on a closed surface must cancel. The columns together add to two raised to the number of edges, which is every assignment of arrows whatever.

What a defect costs the count

Each broken vertex relaxes the rule and so adds arrangements — the question left standing was whether each adds a fixed amount or the cloud around it costs some back. The exact count at every defect number at once answers the first half outright: almost all of the rise is the freedom to choose which vertices break, and what is left once that is taken out exactly is small, uneven, and lowest at the first count that needs a four.

aperiodic · Entropy One rule, one lattice, two entropies. The number of arrangements per vertex for square ice, counted two ways on the same lattice with the same rule. On a torus the count falls towards Lieb's exact value of 1.5396 from above. Inside a domain wall — every arrow on the top and bottom edges pointing in, every arrow on the left and right pointing out — the count rises towards 3√3/4, which is 1.2990, from below. A residual entropy is supposed to be a bulk quantity that forgets the boundary; these two differ by sixteen per cent and the only difference between them is the boundary.

The count that depends on the edge

A residual entropy is supposed to be a bulk number: so much per vertex, whatever surrounds the lattice. Square ice has two of them. On a torus the count per vertex heads for 1.5396 and inside a domain wall it heads for 1.2990, with the same rule on the same lattice — and the sixteen per cent between them is sitting in the corners.

aperiodic · Entropy A colouring, and the arrows it writes. A proper three-colouring of the cells of a four-by-four torus — no two cells sharing an edge carry the same colour — with an arrow drawn on each shared edge by the difference of the two colours it separates. The difference is one or two modulo three, never nought, so every edge gets a direction. At each corner four cells meet and their four differences go round a cycle and add to nothing modulo three, which forces two of the arrows in and two out. That is the ice rule, arrived at from a colouring with no arrows in its statement.

Three colours on a chessboard

Colour the cells of a board in three colours so that no two sharing an edge agree. The number of ways is the number of ice arrangements on the same board — the same integer, to the last digit, at every even size — so a residual entropy a calorimeter reads is also the answer to a colouring problem with no physics in it at all. At odd sizes the two counts part company, and why they do is a condition on going round.

aperiodic · Entropy 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 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 How often a broken vertex carries four. Of all the broken vertices in all the arrangements with a given number of them, the fraction whose four arrows all point the same way — on tori four, five and six vertices across. If the vertices were independent that fraction would be one in five at every count. With only two defects it is far lower, 0.085, 0.075 and 0.066 on the three tori, and falling with the size; as the count rises it climbs, oscillating, to one in five and stays there. The odd counts sit above the even ones because an odd number of defects cannot be made of twos alone — three defects must hold exactly one four, which is a share of one third.

A four is not two twos

A vertex of square ice can break the rule with three arrows one way or with all four, and a census that counts the two apart finds them behaving as charges of two and four should: the fours are rare while defects are few, a pair of fours is squeezed about four times as hard as a pair of twos, and the dip an earlier census reported turns out to be nothing but the first count that cannot be made without a four.

aperiodic · Entropy Pentagon contacts as pieces of the icosahedron. The icosahedron drawn with one vertex at the centre, two rings of five, and the twelfth vertex as the outer circle; each vertex is a pentagon and each edge a possible contact. Left: the dodecahedron, whose twelve pentagons all touch five others, uses every edge. Centre: the commonest contact graph among the 5,770 cages to sixty atoms, 6 contacts in clusters of 3 + 3 + 2 + 2 + 1 + 1, carried by 179 cages, placed on the icosahedron with every contact on an edge. Right: the one cage with no contacts at all. All but two of the 340 contact graphs can be placed this way.

Three hundred and forty ways for twelve pentagons to touch

Every cage of pentagons and hexagons has twelve pentagons, and which of them share a bond is a graph on twelve points. Over all 5,770 cages from twenty atoms to sixty there are only 340 such graphs, and the graph almost never tells one cage from another: the commonest is shared by 179 cages and one recurs at thirteen different sizes. And every one of them except two, both from small cages, fits inside a single graph, the icosahedron's, which is what the dodecahedron's twelve pentagons make when every one touches five others.

restriction · Curvature Every arrangement on two tori, by how it winds. The ice arrangements on tori eight and nine vertices across, each placed at the pair of numbers it winds by — how much the height on the faces gains going once round the torus across and once round it down — with a disc whose area grows with the number of arrangements there. On the even torus every winding is even and the arrangements crowd the centre; on the odd torus every winding is odd and there is no centre to crowd, so they sit at plus and minus one. Solid discs are the sectors whose windings are both multiples of three, which are exactly the arrangements that are also three-colourings. On the even torus that is exactly a third of everything; on the odd torus it is the four sectors at plus and minus three, and they hold about one arrangement in eighty.

A winding does not dilute

Three-colourings of an odd torus are a small and shrinking fraction of the ice arrangements on it, and the natural guess is that the fraction goes to nothing. It does not. It settles near one in twenty-eight, because the windings that decide it are a property of the whole surface rather than of its edge — and on even tori the same windings put exactly a third of the arrangements in one class, which in the limit is Jacobi's theta identity.

aperiodic · Entropy Copies of a plane group of itself, counted to index ninety-six. For eight of the seventeen plane groups, the number of subgroups isomorphic to the group, up to conjugacy, of index at most N, on logarithmic axes. The curves fall into four tiers by their slopes: groups with no operation but a half-turn grow as N², groups with mirrors and nothing of order three or more as N log N, groups with a rotation of order three or more and no mirror as N, and groups with both as √N. By index 96 p2 has 13446 copies and p6m 13.

The copies a group keeps of itself grow at four speeds

A plane group's copies of itself sit on the sublattices all its operations keep, several to a lattice. A richer point group keeps fewer lattices and puts more copies on each, and the two trends run in opposite directions. Counted to index ninety-six they do not balance. The copies per lattice never exceed sixteen, while the lattices grow as N², N log N, N or √N according to the point group, so a richer group's early lead always ends, at index ten, eleven or twenty-seven, and never returns.

space-groups · Isomorphic subgroups Sublattices a space group's point group keeps, counted to index sixty-four. For six of the seventy-three arithmetic classes, the number of sublattices of ℤ³ of index at most N that every operation of the point group carries to itself, on logarithmic axes. The six curves have six slopes: N³ for a triclinic class, N² for a monoclinic one, N log² N for an orthorhombic one, N log N for a tetragonal class with no two-fold axis or mirror through its four-fold axis, N for one with them, and the cube root of N for a cubic class. By index 64 P1̅ keeps 176874 sublattices and Pm3̅m 9.

In space the sublattices a group keeps grow at six speeds

The plane's seventeen groups kept their sublattices at four rates. Counted to index sixty-four for all seventy-three arithmetic classes, space has six: the cube of the index, its square, the index times two logarithms, the index times one, the index, and its cube root. Four systems keep one rate each. The tetragonal, hexagonal and rhombohedral classes are cut in two, by whether anything turns their axis over. And the richer groups' lead lasts much longer than in the plane, because they carry up to five hundred and twelve subgroups on a single lattice.

space-groups · Isomorphic subgroups Where the two crossings the census could not reach fall. The ratio of cumulative subgroup counts with the full point group, poorer class over richer, against the largest index. P1̅ passes Pmmm at 20, as the census to sixty-four found. P2/m passes Pmmm at index 81 and stays ahead to 1,023. P4/m passes P4/mmm at index 12,104 and stays ahead to 65,536. Every count comes from the values at prime powers, multiplied.

The last two crossings fall at eighty-one and twelve thousand

A census to index sixty-four found that P2/m and P4/m must eventually overtake Pmmm and P4/mmm in the number of subgroups they keep of themselves, and could not see either happen. The count turns out to be multiplicative: a sublattice splits into pieces at the primes dividing its index, and so does the cohomology on it, which lives only at two. Every odd prime is then a closed form, two is a short computation, and the crossings fall at index 81 and at index 12,104.

space-groups · Isomorphic subgroups

Named alongside it

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

EnumerationCensusEntropyLocal rulesResidual entropyIndexIsomorphic subgroupPoint groupSublatticeTransfer matrixTrivalent netCombinatorial curvature

All concepts