Crystallography & Symmetry
patterns derived from their groups
Concept

Character — where it appears

The trace of a matrix representing a group element, which is unchanged by any change of basis. Averaging one over a group counts the components of a property that survive, exactly and in integers.

Named by 24 essays across 4 fields — each of them below, with the objects they name alongside it.

The merge, and what witnesses it. The two holohedries are enumerated separately and their class lists merged where the element signatures agree. That returns the right total, which is not the same as being right: 33 merges are made and every one of them is checked by constructing an explicit change of basis carrying one group onto the other.

A fingerprint that gave the right answer

The thirty-two classes were merged on a fingerprint — the census of operation types — and the fingerprint returned thirty-two, which is correct. Returning the correct answer is not the same as being entitled to it, and the difference took three wrong constructions to close.

point-groups · Crystal classes Neumann's principle for elastic constants in mmm. Each bar is one operation's contribution to the character of the representation the elastic constants live in — the stiffness of the crystal in every direction and shear. The identity contributes the unconstrained count of 21; every other operation of mmm subtracts from it, and the average over all 8 is 9, which is how many independent components the property may have. The sum is exact in integers and is taken in the lattice basis, so no Cartesian frame is chosen anywhere in it.

Neumann's principle, as one sum

A physical property of a crystal must be unchanged by every symmetry the crystal has. That is a whole subject in one sentence, and it reduces to arithmetic: how many independent components a property may have is a character averaged over the point group, exact in integers.

point-groups · Neumann's principle Neumann's principle for elastic constants in 6/mmm. Each bar is one operation's contribution to the character of the representation the elastic constants live in — the stiffness of the crystal in every direction and shear. The identity contributes the unconstrained count of 21; every other operation of 6/mmm subtracts from it, and the average over all 24 is 5, which is how many independent components the property may have. The sum is exact in integers and is taken in the lattice basis, so no Cartesian frame is chosen anywhere in it.

A character does not know its basis

The number of independent elastic constants a hexagonal crystal has is computed here from integer matrices in a lattice basis, having never chosen a Cartesian frame. That looks wrong the first time: a physical tensor lives in an orthonormal frame and these matrices are not orthogonal.

point-groups · Neumann's principle Every property count, in every class. For each of these 32 classes, how many independent components a property may have: elastic constants from 21 down to 3, dielectric tensor from 6 down to 1. Every number is a character averaged over the class's own operations, computed in the lattice basis with integer arithmetic. A zero means the symmetry forbids the property outright; a positive number means it does not forbid it, which is a weaker statement than it is usually read as.

Twenty-one, thirteen, nine, three

The number of independent elastic constants runs 21, 13, 9, 7, 6, 5, 3 down the crystal systems. Two of those systems carry two numbers rather than one, and which classes take which is not predicted by counting operations — a class with six of them can have more constants than a class with six of them.

point-groups · Neumann's principle What the inversion does to three sums in 4/mmm. The 16 operations of 4/mmm come in pairs — every operation together with its own negative, because the class contains the inversion — and each row pairs the two terms they contribute. For an even-rank polar property the pair is two equal bars: the inversion changes an even number of indices and the character cannot see it, so the average is whatever it was before the inversion was added. For an odd-rank polar property and for an axial one the pair is a bar and its reflection, and the sum is exactly zero — which is why piezoelectric moduli and gyration tensor are forbidden here outright rather than merely small. Neither statement is about this class: the cancellation is checked over all 11 centrosymmetric classes and all four odd or axial properties every time this figure is drawn.

Twenty of the twenty-one

Twenty-one crystal classes have no centre of symmetry, and twenty of them permit piezoelectricity. The exception is 432, which has twenty-four operations, no inversion, and a character sum that cancels to nothing — and the reason it fails is not that it has too much symmetry in any ordinary sense.

point-groups · Properties The classes that permit a spontaneous magnetisation. Every magnetic point group permitting a spontaneous magnetisation — 31 of the 122 — with the number of independent components each allows. an axial vector, reversed by time reversal — a ferromagnet has one and nothing else does. The count comes from averaging the character over the group, with a primed operation's contribution multiplied by −1 because the property reverses when time does. That is Neumann's principle with one extra sign in it, and it reproduces the numbers the literature records without being given them.

Which magnetism a class permits

Neumann's principle with one extra sign in it decides which of the hundred and twenty-two magnetic classes may have a spontaneous magnetisation and which may show the magnetoelectric effect. The answers are thirty-one and fifty-eight, and they come out of the same average that counts elastic constants.

point-groups · Magnetic 15 classes may rotate light, 11 of them chiral. A crystal is chiral when its point group contains no improper operation, and there are 11 such classes. A crystal may rotate the plane of polarisation when its class permits a non-zero gyration tensor, and there are 15. The four in the difference — 4̅, m, 4̅2m, mm2 — are achiral and may still rotate light, which is why the two words are not synonyms. In each of the four, symmetry forces the tensor to be traceless, so the rotation changes sign with direction and cancels in any average over directions.

Fifteen may rotate light, and eleven are chiral

Optical rotation and handedness are treated as the same thing and are not. Eleven crystal classes are chiral; fifteen permit a crystal to rotate the plane of polarisation; and the four in between are the reason quartz and sodium chlorate are the examples everybody uses.

point-groups · Optical p4m: which distortions the atoms of each position can make. Every Wyckoff position of p4m, with the number of independent displacement patterns of each symmetry its atoms supply. A zero is a distortion those atoms cannot make however their amplitudes are chosen — an atom pinned at a rotation centre cannot move in a way that keeps less symmetry than the centre has. The row sums, weighted by the dimensions along the top, come to twice the number of atoms in the cell, which is the check that nothing has been lost. The last column is the number of free coordinates the position has, and it equals the multiplicity of the identity representation in that row: a displacement that keeps every symmetry is exactly a move of the position within its own Wyckoff set.

Which modes a site can carry

An atom on a mirror cannot move in a way that breaks the mirror while its images move with it: the displacements of a Wyckoff orbit carry a representation, and some of its pieces have multiplicity zero. The count of those pieces is a character, and the one that breaks nothing is the position's own freedom.

operations · Fundamental domain Thirty-two classes, eighteen groups. Every abstract group the thirty-two crystal classes realise, with the classes that realise it. 8 of the eighteen carry more than one class, and the largest collision is the four hexagonal classes that are all the dihedral group of order twelve. Nothing here is looked up: two classes are put in the same row when a search over images of a generating set finds a bijection preserving multiplication, and the search is finite because a generating set is small and the elements it may map to are the ones of the same order.

Thirty-two classes, eighteen groups

An inversion centre, a mirror and a two-fold rotation are three of the most different things a crystal can have, and they are the same group of order two. Forget the matrices and keep the multiplication table, and the thirty-two classes collapse to eighteen.

point-groups · Crystal classes 6mm: 6 irreducible characters on 6 classes. The character table of the plane point group 6mm, constructed rather than quoted. The columns are its 6 conjugacy classes, with the number of operations in each; the rows are its 6 irreducible representations, of dimensions 1, 1, 1, 1, 2, 2. The dimensions satisfy 1² + 1² + 1² + 1² + 2² + 2² = 12, which is the order of the group, and that identity together with the count of classes is what proves the list complete. Every entry is an exact element of the twelfth cyclotomic ring; the decimals shown are the numerical value of an integer vector, not a computed approximation.

What a group does to a function

A symmetry operation moves points about, and two hundred essays here have watched it do so. It also acts on everything defined over those points — a density, a displacement, a wave — and that action is linear, which turns a group of motions into a set of matrices and every question about it into arithmetic.

point-groups · Representations 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.

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.

point-groups · Representations 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.

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.

point-groups · Invariants 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 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.

point-groups · Representations How many constants a texture permits. Every one of Curie's seven groups against every property in the census, 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 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.

point-groups · Curie 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.

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.

applied · Rigidity 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.

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.

point-groups · Invariants 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.

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.

point-groups · Representations Every crystal class, as a reflection class and its relative invariants. The thirty-two crystal classes, each with the smallest reflection class containing it after a relabelling of the axes, the index, and the degrees of the secondary invariants that make its invariant ring a free module over the reflection class's polynomial ring. Twelve classes are reflection classes themselves; seventeen have index two and one secondary invariant besides 1; three — 1̄, 4̄ and 3̄ — have index four and three.

What the twenty lack is a product of mirrors

Twelve crystal classes have invariant rings generated by three independent polynomials, and they are the twelve generated by their own mirrors. The other twenty were left as the classes whose counts need a correction. The correction has a simple shape. Each of the twenty sits inside one of the twelve, at index two or four, and its invariants are the larger class's invariants times one or three extra polynomials. Each extra polynomial is a product of the mirror planes the smaller class lacks. For the rotations of the cube it is a single polynomial of degree nine, the product of all nine mirrors of the full cubic class.

point-groups · Invariants Almost no homometric pair on the torus is a reversed factor. For ten plane groups at several numbers of atoms on a 6 × 6 torus, the structures, the pairs of structures sharing one Patterson, how many of those pairs reversing one factor of a sumset explains, and how many are a patchwork of Galois classes. Factor reversal explains 2 of 3522; the patchwork explains all 3522.

A homometric twin is the structure moved class by class

On a ring, every homometric pair a small search found came from one construction: factor the structure as a sumset and reverse one factor. Imposing a plane group on a torus made homometry more common, and the obvious guess was that symmetry makes structures easier to factor. Tested pair by pair, factor reversal explains two of 3,522 homometric pairs on a 6 × 6 torus, and none at all at six atoms. What explains all 3,522 is a different mechanism: the partner is the structure's own Fourier transform moved independently on each Galois class of characters, by a shift, a sign or an inversion.

diffraction · Homometry What Kleinman's rule removes from the second harmonic, class by class. The 20 crystal classes that permit second-harmonic generation, each with its independent susceptibility components drawn as squares: those that survive when the tensor is made totally symmetric, and those Kleinman's rule removes, split into the traceless part of the gyration tensor and a polar vector. In all, 83 components become 48. Two classes, 422 and 622, lose everything; four, 6̅, 6̅2m, 23, 4̅3m, lose nothing.

Two classes go dark far from absorption

The second-harmonic tensor of a crystal has as many components as its piezoelectric tensor, and far from any absorption it gains a symmetry of its own that removes eight of the eighteen. What it removes is not arbitrary: it transforms as a polar vector plus the traceless part of the tensor that carries optical activity. So the classes that lose the most are the polar ones and the handed ones, and two of them, 422 and 622, lose everything.

point-groups · Properties How many resonances each crystal class needs for a second-order response. The 32 crystal classes sorted by the number of distinct oscillators a model needs before the class can have any second-order optical response, with the dimensions of the class's invariants among the cubic couplings: fully symmetric (one oscillator), mixed (two), alternating (three). The eleven centrosymmetric classes have none. Eighteen need one; four of those (23, 4̅3m, 6̅, 6̅2m) have no mixed invariant and obey Kleinman's rule at every frequency. 422 and 622 need two. 432 needs three.

A crystal in 422 needs two resonances

Kleinman's rule silences classes 422 and 622 far from absorption, and the obvious guess is that dispersion brings them back near it. In the simplest model of dispersion, one charged oscillator with an anharmonic potential, it does not: they stay dark at every frequency. Two oscillators with different resonances light them, with a response growing as the square of the frequency. 432 needs three, and then only mixes two different frequencies, growing as the sixth power. The number of resonances a class needs is a count of invariants, and it sets how fast the forbidden part can grow.

point-groups · Properties Photoelastic constants of the eleven Laue classes, split into four parts. The number of independent photoelastic constants each Laue class permits, from 36 for 1̅ to 3 for m3̅m, drawn as squares and split into the elastic tensor's part, which is symmetric under exchanging the two index pairs, and the extra fifteen-dimensional part, which divides into an axial vector, a second quadrupole and an octupole. The axial vector survives only in 1̅, 2/m, 4/m, 3̅ and 6/m; the octupole is what separates m3̅ from m3̅m; and in m3̅m nothing extra survives, so the two counts agree at three.

Fifteen constants an energy would have forbidden

A strain changes a crystal's refractive index through a fourth-rank tensor with the elastic tensor's index pairs and without its one remaining symmetry, because no energy is differentiated twice to make it. The missing symmetry is worth fifteen components. They split into an axial vector, a quadrupole and an octupole, and each does something the elastic count cannot: the octupole gives 23 and m3̅ a fourth constant, and the axial vector is a part of the tensor no turn of the axes removes.

point-groups · Neumann's principle The ninety magnetic classes that are not grey, sorted by their centre. The ninety magnetic point groups that are not grey, in three columns by whether they contain the inversion, the inversion combined with time reversal, or no centre at all, each tile shaded by what a stress can do: magnetise a crystal that is already magnetised (31 classes), magnetise one that has no moment at rest (35), or nothing. A dot marks the classes that also permit the magnetoelectric effect. No class with the primed inversion is piezomagnetic and no class with the plain one is magnetoelectric.

Thirty-five classes a squeeze can magnetise

A magnetisation proportional to a stress is permitted in sixty-six of the hundred and twenty-two magnetic classes. Thirty-one are the classes that may be magnetised already; the other thirty-five may have no moment at rest and acquire one when squeezed, and in them a stress tells apart two domains that differ only by the direction of time. Among the ninety classes that are not grey, it is forbidden only by a primed centre and in the three ordinary cubic classes with four-fold operations.

point-groups · Magnetic The first order of stress that can magnetise each magnetic class. The ninety magnetic point groups that are not grey, in four columns by the lowest power of a stress that can give them a magnetisation: 31 have one at rest, 35 acquire one in proportion to the stress, 3 only in proportion to its square, and 21 under no power of it at all. The three that need the square are the ordinary cubic classes 432, 4̅3m and m3̅m, and the twenty-one that no stress magnetises are exactly the classes holding the inversion combined with time reversal.

A squeeze magnetises a cubic crystal across itself

Three ordinary cubic classes forbid a magnetisation proportional to a stress. At the square of the stress they each admit exactly one constant, and nothing else joins, at that order or any higher: sixty-nine classes is the final list. The one constant has a shape no table of coefficients shows. A squeeze along any direction magnetises the crystal at right angles to the squeeze, and along each of the cube's twenty-six rotation axes it magnetises nothing, which is the least a field on a sphere is allowed to vanish.

point-groups · Magnetic

Named alongside it

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

Irreducible representationPoint groupRepresentationCrystal classNeumann principleInvariantProperty tensorTensorTime reversalAxial vectorGyration tensorInvariant polynomial

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