Crystallography & Symmetry
patterns derived from their groups
Theme

The theme: Symmetry is decidable — page 11

Unusually for a physical science, the central questions here have exact answers computable in integer arithmetic. There is no tolerance to choose and no residual to interpret.
One net, six descriptions, four different answers about its symmetry. The honeycomb written against six bases of ℤ², all of them the same net. The detector tests each lattice type's holohedry in standard position, so a symmetry written against another basis is a matrix that is not in the list and is never tried — and the answer comes back as p6m, or an unnamed group of order four, or p2, or cmm, depending on how the voltages were typed. The metric column is the form the net's own edges make, inverted; the reduced column is that form after Lagrange–Gauss reduction, and it is the same in every row, which is what makes the last column a property of the net. Symmetry at work

The symmetry a net was written with

A net has no coordinates, so its symmetry is whatever its best drawing has. This collection measured that by handing the drawing to a detector — and the detector tests a fixed list of matrices, so the answer depended on which pair of translations the voltages had been written against. The honeycomb came back as p6m, or p2, or cmm, or nothing, one net and four answers.

 Two vertices and three edges: two nets, at every box size tried. Every net with two quotient vertices and the stated number of edges, counted inside boxes of voltages of several sizes. One cross voltage is set to zero by the gauge — the freedom that moving one vertex into another cell gives — and the rest are drawn from the box. Each entry is the count of nets whose placement separates their vertices, plus the count of those whose does not: the first has a canonical description and stops growing, and the second does not have one and therefore keeps rising with the box. The reducible column is the descriptions thrown away for a reason the one-vertex census never had — cycles generating the whole of ℤ² and a net whose own cell holds one vertex rather than two — and it is empty at every odd edge count, because the swap that would reduce a description pairs its edges and an odd number cannot pair. Symmetry at work

Every net with two vertices, counted

The one-vertex census could not contain the honeycomb, because the honeycomb has two vertices in its cell. Adding the second one closes a family at two nets, removes the floor of p2 entirely, makes a third of the members undrawable, and forces the census to refuse a kind of description the first one never met: an honest quotient graph written on twice the cell it needs.

 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. Operations

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.

 One framework has a count of zero, one mechanism and one self-stress. Every net this collection has a placement for, as a periodic bar-and-joint framework in a fixed cell: its point group, the joints and bars of one cell, the scalar Maxwell count 2n − e − 2, and the mechanisms and self-stresses found exactly from the rank of the rigidity matrix. The scalar count is always the difference of the last two, which is Maxwell's identity — and the bathroom net is the row that shows what the identity costs: nought equals one minus one, and a framework that reads isostatic moves. Symmetry at work

The mechanisms a count cannot see

Maxwell's count subtracts constraints from freedoms, and a mechanism and a state of self-stress cancel in the subtraction — so a framework with one of each reports the same number as a rigid one. The bathroom net reports nought and moves. Doing the same subtraction with representations instead of numbers separates them, because a mechanism and a self-stress cancel only when they belong to the same representation.

 Cube, octahedron, rhombic dodecahedron — from connectivity alone. Every form of index two or less, classified by how many chains lie inside it: two or more and the face is flat, exactly one and it is stepped, none and it is kinked. The number beside each flat form is how many chains it contains, which is the rule's own tie-break — a face with three chains is flatter than one with two. Nothing about interplanar spacing enters, and the three structures are told apart by their bonds. Symmetry at work

Which faces are flat

Bravais ranks a crystal's faces by how far apart their planes lie. Hartman and Perdok classify them by how many uninterrupted chains of bonds run inside them, which uses no spacing at all — and on the three cubic structures the two rules put the same face first every time. Then the second rule's power turns out to live entirely in where the chain list is cut off.

 One local configuration, and a number of structures that doubles. How many kinds of adjacent pair a close-packed stack has, how many kinds of triple, and how many stackings of each period there are. The first column never moves: every pair of layers is congruent to every other, at every period, which is what an order-disorder family is. The last two agree with 2ⁿ + 2(−1)ⁿ, which is the chromatic polynomial of a ring of n layers at three colours, because a stacking of period n is exactly a proper three-colouring of that ring. The gap between the first column and the last is the whole subject. Symmetry at work

A stack with no space group

Every pair of layers in a close-packed stack is congruent to every other pair, and the number of stacks doubles with every layer added. A family whose local configuration is completely determined and whose global structure is not determined at all has no single symmetry group — what it has is a set of operations that compose only when their ends match, which is a groupoid.

 21 superspace groups in (2+1) dimensions, from 31 names. The whole count, in the order it is built. Thirteen arithmetic classes of the plane; six of them admit an incommensurate wavevector; those six give ten sign assignments; each assignment contributes the plane cohomology times the internal cohomology, which is thirty-one names; and the names are merged by the changes of basis that are relabellings — a change of the plane basis, which moves the sign assignment and the internal cocycle with it, and the choice of q against −q. The last row is what the count would be if the two factors were quotiented separately, which over-counts because the merge is not independent of the internal part. Order without repetition

Superspace groups in the plane

A modulated crystal has no space group, and in a space of one more dimension it has one. Counting them in the plane is the seventeen's own extension arithmetic with a third coordinate on which the point group acts by a sign — and the sign has to be plus or minus exactly, which kills the three-fold, four-fold and six-fold classes before a single extension is counted.

 A 21.79° twist, and the cell its beat has. Two copies of the same lattice, one turned. The coarse pattern a reader sees is the beat between them, and the outlined cell is computed from the two lattices rather than measured off the picture: the moiré reciprocal lattice is the original acted on by (I − R), so the moiré cell is the original scaled by one over twice the sine of half the twist, and turned through a right angle plus half the twist. Symmetry at work

A beat is not a period

Lay one lattice on another and turn it: the coarse pattern that appears has a spacing anyone can compute, a over twice the sine of half the twist, and it exists at every angle whatever. Whether the superposition actually repeats is a different question with a different answer — countably many angles say yes, and at most of those the true cell is larger than the beat by a definite factor. On a square net it always is.

 Four of the seventeen have a centre, and they are the four with no rotation. For each plane group: the order of its point group, how many of its operations are rotations, the lattice vectors every operation of the point group fixes, and the centre those vectors make. A central element must commute with every translation, which forces its linear part to be the identity — so the centre is a group of translations, and a translation is central exactly when the point group leaves it alone. A rotation leaves nothing alone but zero. Operations

The four groups with a centre

An element that commutes with everything has to commute with every translation, and that forces its linear part to be the identity. So the centre of a plane group is a group of translations — the ones its point group leaves alone — and a rotation leaves nothing alone but zero. Four of the seventeen have a centre and thirteen have nothing at all.

 The domain is a polygon, and its edges are elements. The Dirichlet domain of a point whose stabiliser is trivial: the set of points at least as close to it as to any other point of its orbit. It is a convex polygon, it is a fundamental domain, and each of its edges lies on the bisector of the base point and one image of it — so each edge already carries the element that produced it, with no search. Edges are drawn by kind: paired with another edge, fixed pointwise by a reflection, or folded in half by a half turn. Operations

The relations a polygon dictates

Poincaré's theorem has two halves. The walls of a fundamental domain name the generators, which is the half this collection already computes; walking round its corners names the relations, which needs a domain with corners rather than a domain made of pixels. Building the Dirichlet polygon exactly gives a presentation of each of the seventeen — and coset enumeration says every one of them is right.

 No two cubic grains are more than sixty-three degrees apart. For each proper class: how many rotations describe one misorientation, the largest disorientation there is, and the mean over uniformly random orientations. The maximum is found by sampling and then climbing locally, so it is a lower bound that has stopped moving rather than a solved value — and it lands on the numbers the literature records. Symmetry at work

The angle two grains differ by

A crystal's axes are not labelled, so a relative orientation between two grains has as many descriptions as the symmetry allows — five hundred and seventy-six of them for a cubic crystal — and their rotation angles run from a few degrees to more than a hundred and seventy. The honest answer is the smallest, and its largest possible value is a number: no two cubic grains are more than sixty-three degrees apart, whatever anybody does to them.

 The parity argument loses 36 pairs it had won alone. The argument that refutes ten of the twenty-one species walks round a polygon of odd size: the ring of polygons about it is a closed walk of odd length in a graph the species decides, and a bipartite graph has no such walk. With two species at a vertex the flanking pairs come from the union of two graphs, and a union of bipartite graphs need not be bipartite — so the walk stops being constrained. The fourth row is the cost: pairs whose members the argument kills on their own and which it cannot kill together. The classification

The argument that closes eleven

Twenty-one vertex species satisfy the angle equation; a parity argument kills ten before anything is drawn, and the eleven survivors are all built. Asking the same question of tilings with two kinds of vertex, the parity argument evaporates — it constrains a walk in a graph one species decides, and two species decide the union of two graphs, which need not be bipartite. What is left is a search, and a search cannot close a count.

 Four angles, and the integer that picks them. Two roots at angle θ have Cartan integers whose product is 4cos²θ. Both are whole numbers and the product is below four, so it is nought, one, two or three — and each value fixes the angle between the two roots, and with it the angle between the mirrors perpendicular to them. The shaded wedge is the region the pair of mirrors folds the plane onto; the smaller it is, the larger the group they generate. What a lattice forbids

Four root systems, and the same four rotations

Two mirrors meeting at an angle generate a group. Ask that the group be finite and that a certain pairing between the mirrors come out a whole number, and the angle has only four possible values — from which the rotations that survive are of order two, three, four and six. The crystallographic restriction arrives with no lattice anywhere in the argument.

 One change of basis turns a Gram into its own adjugate. For each Gram matrix: the matrix after the basis change by a right-angle rotation, and the adjugate. They are equal, always — and the adjugate is the determinant times the inverse, which is the dual lattice's Gram. So the dual is the same lattice on a rotated basis, scaled by one over the determinant. Five rows are the named plane lattice types and the rest have entries picked at random, because the claim is an identity in integers and not a property of the five. Lattices

Every plane lattice is its own dual

The dual of a lattice has the inverse Gram matrix, and in two dimensions the inverse is the adjugate over the determinant — which is what one particular change of basis does to a Gram. So a plane lattice's dual is the lattice itself, turned through a right angle and scaled, for every lattice with no exception. In three dimensions it is a condition, and the face-centred and body-centred cubic lattices are duals of each other rather than of themselves.

 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. The classification

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.

 12 of the thirty-two classes have a free invariant ring. Every crystal class with its order, the number of its operations that are reflections, whether its ring of invariant polynomials is free, and the degrees of the generators when it is. A reflection here is an operation of determinant minus one whose fixed set is a plane; an inversion centre has determinant minus one and fixes only the origin and is not one. The classes with a free ring are exactly the classes generated by their reflections, which is Chevalley's theorem checked rather than quoted. What symmetry decides

Twelve of the thirty-two are free

A crystal class leaves some polynomials alone, and the ones it leaves alone form a ring. For twelve of the thirty-two classes that ring is generated by three polynomials with no relation between them, and for the other twenty it is not — and the twelve are exactly the classes generated by their mirror planes. The two verdicts are computed by routes sharing no code, and an inversion centre is not a mirror.

 Perfection is a rank, and most lattices do not reach it. For each lattice, the rank of the matrices vvᵀ built from its shortest vectors, against the dimension of the space of symmetric matrices those live in. Reaching it means the shortest vectors pin the form down completely: no deformation keeps every one of them at its length. Falling short means there is a direction left to move in, and the lattice is not a local maximum of density. Lattices

One perfect form in space

Which lattice packs spheres most densely is a question about a maximum over a continuum, and Voronoi turned it into a rank calculation and a sign check. A lattice is a local maximum exactly when its shortest vectors pin its shape down completely and its inverse can be written over them with positive coefficients. Searching every reduced integer form of minimum two finds one such lattice in the plane and one in space.

 A spin needs two full turns to come back. The number a rotation about a fixed axis multiplies a state by, against the angle turned through. A vector — anything of integer spin — is back where it started after one full turn; a spin-one-half state is multiplied by minus one and needs a second turn. So the operators acting on such a state do not form the rotation group: a full turn is an operation distinct from doing nothing, and the group is twice as large. What symmetry decides

Two turns to come back

A rotation through a full turn does nothing to a crystal and multiplies a spin-one-half state by minus one, so the group acting on such a state is not the point group but a group twice its size. Building those eleven double groups from quaternions and averaging a random operator over each gives the degeneracies a spin may have — and shows that the doubling everybody calls Kramers' is time reversal's doing and not the double group's.

 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. Lattices

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.

 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. What symmetry decides

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.

 Four vectors summing to zero, and six numbers on the edges. A superbasis is the three basis vectors together with their negated sum, so the four sum to nothing and their pairwise products sit on the six edges of a tetrahedron. Selling's rule is: while any edge is positive, apply one transformation. The right panel is the same lattice reduced, with the vanishing parameters marked — and a vanishing parameter is a face the Voronoi cell does not have. Lattices

A reduction with one rule

Niggli's reduction is eight numbered conditions with sub-cases, applied in order until none applies. Selling's is a single rule on four vectors that sum to zero: while any of six numbers is positive, do one thing. It terminates sooner, its termination is a quantity that visibly falls, and when it stops the six numbers are the Voronoi cell — the pattern of which ones vanish gives Fedorov's five solids and nothing else.

 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. Lattices

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.

 The kinds of line defect each breaking allows. The eleven proper crystal classes, each with the order of the binary group that covers it, the number of conjugacy classes of that group other than the identity — which is the number of kinds of line defect — and whether the group commutes. 6 of the eleven do not, and in those media two defect lines cannot pass through each other without leaving a third line behind. Symmetry at work

The defect that needs two laps

Which defects a medium can have is not a fact about the medium. It is a fact about the space its order parameter lives in, and for a rotational symmetry broken down to a point group that space has a fundamental group twice the size of the point group. The kinds of line defect are its conjugacy classes — and in six of the eleven cases they do not commute, which means two defect lines cannot pass through each other.

 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. Into space

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.

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