Crystallography & Symmetry
patterns derived from their groups
Theme

The theme: Exactly this many — page 8

Seven friezes, seventeen wallpapers, fourteen lattices, two hundred and thirty space groups. Each number is a theorem with a finite proof, and the word that matters in every one of them is 'exactly'.
the most consistent answer has 100 per cent of the signs. 60 runs of the sign procedure from 60 different random starts, each plotted at its self-consistency — a figure computed without any knowledge of the answer — against the fraction of its signs that are in fact right. Throwing out the 1 run that reached the uniform solution — every sign the same, perfectly consistent and physically a single peak — the highest consistency belongs to a run with 100 per cent of the signs right. The ranking works here, and the reason it works is that the cell is small. Nothing in the plot's horizontal axis knows the answer, which is the only reason a procedure of this kind is a procedure at all. How it is known

The formula that has the answer already

The tangent formula rebuilds each phase from all the others, and the true phase set is very nearly a fixed point of it — hand it the answer and it hands the answer back. Start it anywhere else and it does not arrive. Having a fixed point and finding it are different problems, and the second is where the subject spent twenty years.

 An orbit of 12 points under 6mm, split into 6 kinds. The functions defined on one orbit of 12 points under 6mm form a space of that dimension, and the group acts on it by permuting the points. The character of that action is the cheapest one in the subject — at each operation it is the number of points left where they are — and decomposing it against the table gives the multiplicities on the right. They are whole numbers, they weight the dimensions to 12 again, and the multiplicity of the trivial representation is the number of orbits, which is Burnside's lemma arriving as a special case. What symmetry decides

The shell that splits into kinds

The neighbours of an atom carry a space of functions as large as the shell, and the group does not treat that space as one thing. It splits into pieces of a few kinds, in whole numbers, and the count is the cheapest character in the subject: how many neighbours each operation leaves where they are.

 B = 3.45 against 3.4, K = 0.37 against 0.37. The mean intensity of each resolution shell of a cell of 1194 reflections, divided by Σf² computed from the cell's content alone, and logged. The points fall on a line whose slope gives B = 3.45 against the 3.4 put in, and whose intercept gives a scale of 0.37 against 0.37 — both recovered before a single atom has been placed. The atoms here are independent, so the line is straight at every resolution; the shells below the cutoff are marked in the second colour. How it is known

The average that knows the atoms and not where they are

Square a structure factor and average it over a shell of reflections at one resolution. The cross terms — every one of which carries a fact about the arrangement — cancel, and what is left is a sum over the *content* of the cell with no position in it anywhere. A scale and a temperature factor come out of that before a single atom has been placed.

 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. Symmetry at work

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.

 4mm: how many independent invariants there are at each degree. The number of independent polynomial invariants of the plane point group 4mm, one bar per degree from 0 to 8. The heights are the coefficients of the Molien series, computed from an integer recursion on the trace and determinant of each operation. A dot above a bar marks a degree where the same number has been computed a second way, by averaging every monomial of that degree over the group and taking the rank of the result — a computation sharing no code with the first. The two agree at every degree checked. Degrees where the bar is absent hold no invariant at all: for 4mm that is every odd degree below the first invariant, and it is a statement about which functions the group refuses to leave alone. What symmetry decides

How many invariants of each degree

A group moves the plane about, and some polynomials do not notice. How many independent ones there are at each degree is a sequence of integers, computed here by a recursion on traces and again by averaging every monomial — two routes that share no code and agree everywhere.

 656 sets, every one decided. Every set of one, two, three and four tiles over two colours — sixteen tiles exist in all, so these are complete lists rather than samples — reduced by relabelling the two colour alphabets, and each set decided by the two half-searches. The last column is the one that matters: it is empty. At these sizes there is no room for a set that tiles the plane and admits no periodic tiling, which is the residue undecidability lives in. The smallest aperiodic set is known to have eleven tiles and four colours. The classification

How much room a hard question needs

No algorithm decides whether a set of tiles covers the plane. Every set of four or fewer tiles over two colours is nevertheless decided here, exhaustively, in under a second — because the sets that defeat the two half-searches have nowhere small to live.

 [001]: 8 of 24 faces. The 24 faces of the form {210} of a cubic crystal, stereographically projected, with one zone marked. The great circle is the set of directions perpendicular to the axis [001]; the 8 faces on it are the zone, and each is on it because the integer sum hu + kv + lw is exactly zero. No length and no angle enters that test. Faces of the lower hemisphere are drawn faintly. Symmetry at work

A zone is a vanishing dot product

Look at a crystal and the obvious thing about it is that the faces run in bands — sets whose edges are all parallel. A face belongs to such a band exactly when three integers multiplied by three others sum to zero. No length enters, no angle enters, and that is why every index on a nineteenth-century mineral specimen is still the index used now.

 One crystal, two rows: one streaks and one does not. Two rows of reflections from the same faulted crystal, at a fault rate of 0.05, each drawn against the same row from a perfect one. The upper row has h − k not divisible by three, so each layer contributes a different cube root of unity and the sequence of layers enters the sum: the sharp peaks collapse into a streak. The lower row has h − k divisible by three, the phase factor is one, every layer scatters in step, and the peaks are exactly as sharp as in the perfect crystal. The sorting is an integer condition — a reflection either can see the stacking or cannot, decided by h − k modulo three — which is the most direct evidence there is that the disorder is in the stacking and not in the layers. The profiles are averaged over 16 independently faulted crystals, because one crystal gives speckle rather than a diffuse profile. How it is known

The streaks a faulted stack makes

Close packing settles two directions and leaves the third to chance. A crystal that chooses wrongly now and then has a lattice in the plane of its layers and none across them — and its diffraction pattern says so, with some rows of spots as sharp as ever and others smeared into streaks, sorted by an integer condition.

 What each Laue class buys, in measurements per reflection. The eleven Laue classes, with how many distinct reflections a block of indices holds under each and how many times a data set measures the average one. The redundancy is always below the order of the class and the gap is the special reflections. This is the number an experiment is planned around: repeated measurements of what symmetry says must agree are the only estimate of precision that does not come from a model, so a triclinic crystal has to be turned through far more of the sphere than a cubic one to be measured as well. How it is known

Every reflection, several times over

A diffraction experiment does not measure each reflection once. Symmetry relates a reflection to the others of its orbit, and those are the same reflection seen from another direction — so a hundred thousand measurements may contain twelve thousand reflections, each observed eight times.

 Six of the ten plane classes have a free invariant ring, and four do not. Every plane point group, with the degrees of the generators of its invariant ring, whether the ring is free, and the relation where it is not. The six generated by their own reflections — 1, m, 2mm, 4mm, 3m and 6mm — have two generators whose degrees multiply to the order of the group, which is Chevalley's theorem checked rather than quoted. The four without reflections — 2, 4, 3 and 6 — need three generators in two variables, so one polynomial relation ties them together, and the degree that relation appears at is printed at the right of its row. Nothing here is a lookup: the generators are found degree by degree as the invariants the earlier ones do not reach, and the relation is the kernel of the map back to polynomials. What symmetry decides

The groups whose invariants are free

Six of the ten plane classes have an invariant ring generated by two polynomials with no relation between them, and the six are exactly those generated by their own reflections. The degrees of those generators multiply to the order of the group, and their excess counts the reflections.

 4mm: which phase depends on where the order parameter points. The plane of a two-dimensional order parameter, with each sampled direction marked by the symmetry that survives when the parameter points that way. The directions along which some operation is preserved are drawn large with a spoke to the centre; the general directions, where nothing survives, are the small faint marks between them. One representation, several phases — and the symmetry does not say which of them a crystal takes. That is decided by terms in an energy, which no symmetry argument supplies: what symmetry supplies is the list a material must choose from. Into space

Which way the order parameter points

A two-component order parameter has a direction as well as a size, and the symmetry that survives depends on where it points. One representation therefore offers several low-symmetry phases — and symmetry, having produced the list, has nothing to say about which one a crystal takes.

 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. Symmetry at work

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.

 A peak that grows, and not fast enough. The strongest peak of three chains, divided by the square of the number of letters, as each chain is lengthened. A Bragg reflection is a sum of terms in phase, so its intensity grows as the square of the count and this number settles: the Fibonacci chain and the period-doubling chain both do, at exponents of about two. The Thue–Morse chain does neither — its strongest peak grows, so it is not diffuse scattering, and it grows more slowly than the square, so it is not a Bragg peak. The fitted exponents are printed beside each curve and no threshold enters the comparison. Order without repetition

Neither a peak nor a bump

A chain whose strongest reflection grows as the length to the power one and a half. A Bragg peak grows as the square and a diffuse bump grows as the length itself, so this is neither — and the essay that ruled out the first possibility could only say so by quoting a theorem.

 How often each block of 5 occurs. Every block of length 5 in the fibonacci chain, with its frequency from the Perron eigenvector of the block substitution and again from a count over a chain of 46368 letters. The two share nothing: one is a linear algebra problem over a matrix of integers, the other a loop over a string. The eigenvalue of the block matrix is the inflation factor of the letter matrix, which is a second check and a stronger one — a chain inflates at one rate whatever length of window is being counted. Order without repetition

How often each patch occurs

That a patch has a frequency at all is the ergodic theorem. What the frequency is turns out to be an eigenvector: the substitution acts on blocks as well as on letters, the block matrix has a Perron vector, and its entries are the frequencies exactly. For the Fibonacci chain those entries take three values at every length, and the three values are the three gaps of a rotation.

 the honeycomb net, unfolded over 3×3 cells. The infinite graph the quotient graph names, drawn over 3 by 3 cells with the home cell outlined. Each edge of the quotient becomes one edge per cell, running to the cell its voltage names; the drawing adds coordinates the net does not have, and they are the placement in which every vertex sits at the average of its neighbours. two vertices, three edges, degree three — the graph of graphene and of every hexagonal mesh. Symmetry at work

A structure with the distances thrown away

Keep which atoms are joined and throw away where they are, and what is left is an infinite graph that can be written on a postcard: a few vertices, a few edges, and a pair of integers on each. Two things about that writing-down are free, and neither of them changes the net.

 the kagome net: 4, 8, 14, 18 at the first four shells. The vertices of the kagome net at graph distance one, two, three and four from a chosen vertex, each marked with its distance. Distance here is a number of edges and nothing else — no length enters, and the shells are drawn on the barycentric placement only so that they can be seen. The counts are 4, 8, 14, 18, 22, 28, 30, 38, 38, 48, 46, 58, which is the net's coordination sequence. Symmetry at work

Counting outwards

How many vertices lie one step from a vertex, two steps, three? The counts settle into a straight line — but for some nets only along the even distances, with a different line along the odd ones, alternating for ever. The period is measured, and it is not always one.

 Compatibility at (0, 0) in p4m. Every representation of the little group at (0, 0) in p4m, and what it becomes along two lines out of that point. A one-dimensional representation stays one level and acquires a label; a two-dimensional one splits into two levels of opposite label. The rows where the two columns differ are the point: the same level is even under the mirror that survives along one line and odd under the mirror that survives along the other, so which bands may cross and which must repel is different in the two directions out of one point. Labels are the characters on the classes, computed rather than named. Into space

Which levels join which, on the way out of a point

A degeneracy at a symmetry point is forced by the little group there. Move off the point and the little group shrinks, the degeneracy is free to split, and which pieces it splits into is decided by restricting a character. That restriction is what joins a table of isolated points into a band structure.

 4mm: 17 of 25 transitions forbidden. Every pair of irreducible representations of 4mm, with the number of times the identity occurs in the product of the two with the vector operator. A zero is a prohibition: the integral that would give the transition rate vanishes for every choice of functions carrying those representations, whatever the material is made of. A positive number is a permission and nothing more. Rows are final states and columns initial ones; the labels are the dimensions of the representations, so the twos are the degenerate levels. Every one of the 17 prohibitions here was checked again against explicit polynomials. What symmetry decides

What a group forbids to happen

Two levels and a thing that might carry a crystal from one to the other. Whether it can is one sum over the group — and a zero there is a prohibition that no material, no temperature and no intensity of light gets round.

 Where time reversal does something, and what. Every wavevector of every plane group at which time reversal changes the answer, with the square of each antiunitary operator, the unitary prediction, Herring's corrected prediction and the measured degeneracies. Case (b) is Kramers' theorem in a crystal with no spin, and it happens exactly where a glide's operator squares to −1. Case (c) is a representation being carried to a different one by the antiunitary operator, so the two become one level. Nine of these rows were open before the criterion was built — three the earlier census called unaccounted and six it could not reach at all. Into space

The degeneracy time reversal forces

A crystal with a glide has levels that stick together at the edge of its zone for a reason no character table contains. The operation responsible is antiunitary, it squares to minus one, and Kramers' theorem then applies to a model with no spin anywhere in it — which closes nine rows an earlier census in this collection had to leave open.

 One number, and it is the fraction. Data simulated from crystals that are nought, a quarter, a half, three quarters and wholly inverted, each fitted for the single parameter. The fitted values sit on the diagonal to better than five parts in a hundred, which is what makes the parameter a measurement of composition rather than a test of a hypothesis: a crystal is allowed to be part one hand and part the other, and a value near a half is a real answer about the specimen rather than a failure of the determination. How it is known

How much of it is the other hand

A crystal of one enantiomer is a hypothesis, not an observation. What the diffraction actually measures is a fraction — how much of the specimen is the inverted structure — and the useful part of that measurement is the uncertainty on it.

 Where the axes are free, they move. Five different invariant tensors of each of three classes, with the trace of each tensor's principal axes on the page. In the orthorhombic class every sample gives the same three directions: the axes are the two-fold axes and symmetry has fixed them. In the monoclinic class one direction is common to every sample and the other two rotate freely in the plane across it. In the triclinic class nothing is common at all. Each sample stands for a different material, or the same material at a different wavelength — which is what makes the middle picture the dispersion of the optic axes. What symmetry decides

The axes a class pins down

A property tensor has a shape and an orientation, and symmetry treats them differently. Three principal directions fixed for ever in an orthorhombic crystal; one in a monoclinic one, with the other two turning as the wavelength changes.

 11 frameworks, 3 where the count is wrong. Every net in this collection read as a framework of rigid bars and free joints, with the cell free to change shape. Maxwell's count and the number of mechanisms agree on most of them and not on all: a framework with a state of self-stress has a bar the count treats as removing a freedom that the others had already removed, and it has a mechanism the count cannot see. Here that is fes, snb, ring5, where the count says 2, -1, -4 and the rank says 3, 0, 9. The identity Maxwell is always right about — count equals mechanisms minus self-stresses — holds on every row. Symmetry at work

The count that promises a mechanism

Count the joints, count the bars, subtract. The number that comes out promises rigidity when it is small and a mechanism when it is large, and it is wrong in both directions — because it assumes every bar removes a freedom the others have not already removed.

 Two populations, and neither of them empty. The reflections of a structure in which three quarters of the atoms are paired by a half-cell shift, sorted by the parity of h + k and each class scaled by its own mean. The two histograms have the same shape, which is the point: each class on its own is an ordinary acentric distribution. What differs is the scale — the odd class is a sixth of the even one on average — and no odd reflection is absent, so no extinction rule fires and nothing about the space group is affected. How it is known

A translation that is nearly there

Half a structure copied onto the other half by a half-cell shift, with nothing exact about it. No reflection vanishes, so no extinction rule fires — and the test for a centre of symmetry answers yes about a structure that has none.

 How many constants a texture permits. Every one of Curie's seven groups against every property this collection computes, as the number of independent components each permits. The counts are averages of a character over an infinite group, which is exact because the character is a trigonometric polynomial: the average is its constant term. A poled ceramic is the row ∞m, with one pyroelectric coefficient, two dielectric constants, three piezoelectric moduli and five elastic ones — and a zero for optical activity, which the mirrors forbid. What symmetry decides

What a texture permits

A poled ceramic has no lattice, no cell and no class, and yet the number of piezoelectric moduli it may have is exactly three. The group is one of Curie's, the average over it is an integral, and the integral turns out to be a single Fourier coefficient — which is why the answer is exact and why a texture is indistinguishable from a hexagonal crystal until rank six.

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