Crystal Structure and Lattices
Split a lump of rock salt with a knife and it does not crumble into random dust — it cleaves along
flat, glinting faces meeting at clean right angles. Grow a quartz crystal and it comes out with
smooth facets and sharp edges. Catch a snowflake and, however intricate, it is always six-fold
symmetric. Cut a diamond and it splits along particular planes and no others. Why should metals,
salts, gemstones and ice — utterly different materials — all share this taste for flat faces and
exact angles?
Because underneath, they are all built the same way: atoms stacked in a repeating,
orderly pattern that fills space. The outward geometry we can see with our eyes is a faithful
echo of an invisible geometry at the atomic scale. That microscopic scaffolding is a
crystal lattice, and pinning down exactly what it is — and how to name the planes and
directions in it — is the foundation on which the rest of
condensed matter physics is
built. This page teaches that one idea: the geometry of the crystalline solid.
Crystal = lattice + basis
The single most important sentence on this page is deceptively short:
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A lattice is an infinite set of points, each with identical
surroundings, generated by translations
\mathbf{R} = n_1\mathbf{a}_1 + n_2\mathbf{a}_2 + n_3\mathbf{a}_3 for all
integers n_i. It is pure geometry — no atoms yet.
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A basis (or motif) is the group of one or more atoms attached to
every lattice point, always in the same arrangement.
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A crystal structure is the two glued together:
\text{crystal} = \text{lattice} + \text{basis}. Stamp the basis down at
every lattice point and the repeating solid appears.
The \mathbf{a}_i are the primitive translation vectors.
Starting from any lattice point and hopping by whole-number combinations of them lands you on another
lattice point that looks exactly the same — same neighbours, same view in every direction.
That "every point looks identical" property is the mathematical heart of a crystal, and it is what
forces the flat faces and fixed angles we started with.
The basis can be a single atom (as in many pure metals), a pair (one sodium and one chlorine in table
salt), or thousands of atoms (a protein crystal). But the lattice — the set of translation
points — is a separate, simpler object. Keeping these two apart is the whole game, so we will draw the
distinction explicitly.
The unit cell: primitive vs conventional
We never draw the whole infinite lattice. Instead we pick a small tile — a unit cell —
that reproduces the entire crystal when repeated by the lattice translations. There are two flavours,
and mixing them up is a classic source of factor-of-two errors:
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A primitive cell contains exactly one lattice point. It has the smallest
possible volume that still tiles space. (The Wigner–Seitz cell is the tidy, symmetric choice of
primitive cell.)
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A conventional cell is a larger cell chosen to show off the symmetry — usually a
neat cube — even though it may contain several lattice points. We use it because a cube is
far easier to think about than a squashed primitive rhombohedron.
How many lattice points sit inside a conventional cell? You cannot just count the corners, because a
corner point is shared between the cells that meet there. This sharing bookkeeping is
the key skill of the whole page:
- a corner atom is shared by 8 cells → counts as \tfrac{1}{8};
- an edge atom is shared by 4 cells → counts as \tfrac{1}{4};
- a face atom is shared by 2 cells → counts as \tfrac{1}{2};
- a body-centre atom lies wholly inside → counts as 1.
The Bravais lattices — and the cubic family that matters most
How many genuinely different lattices are there? In three dimensions the answer, worked out by Auguste
Bravais in 1848, is exactly 14. These 14 Bravais lattices are the
only distinct ways to arrange points periodically in space so that every point has identical
surroundings. They sort into seven crystal systems (cubic, tetragonal, orthorhombic, hexagonal,
rhombohedral, monoclinic, triclinic) with a few "centred" variants added on.
You do not need to memorise all fourteen. What you do need cold is the cubic
family, because it contains the structures of most metals and many simple compounds. There
are three cubic Bravais lattices, and they differ only in where the extra lattice points sit:
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Simple cubic (SC) — points only at the 8 corners. Coordination number
6, atoms per conventional cell
8\times\tfrac18 = 1, packing fraction
\approx 0.52. Rare in nature (polonium is the textbook example) because
it wastes space.
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Body-centred cubic (BCC) — corners plus one point at the body centre.
Coordination number 8, atoms per cell
8\times\tfrac18 + 1 = 2, packing fraction
\approx 0.68. Iron, chromium, tungsten and the alkali metals.
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Face-centred cubic (FCC) — corners plus one point at the centre of each of the 6
faces. Coordination number 12, atoms per cell
8\times\tfrac18 + 6\times\tfrac12 = 4, packing fraction
\approx 0.74. Copper, aluminium, gold, silver — and the tightest
possible packing of equal spheres.
Notice the pattern: as we add lattice points, the coordination number (the number of nearest
neighbours) climbs 6 \to 8 \to 12, and the fraction of space actually
filled by hard spheres climbs 0.52 \to 0.68 \to 0.74. FCC (tied with the
hexagonal close-packed structure) reaches 0.74, which Kepler conjectured in
1611 and Thomas Hales finally proved in 1998 to be the densest possible packing of identical spheres.
Nature likes to pack tightly, which is why FCC and HCP metals are so common.
Worked example — atoms per cell
BCC. Eight corner atoms, each shared among 8 cells,
contribute 8 \times \tfrac18 = 1 atom. The single body-centre atom sits
entirely inside and contributes 1. Total:
N_\text{BCC} = 8\times\tfrac18 + 1 = 1 + 1 = 2 \ \text{atoms per conventional cell.}
FCC. The eight corners again give 1 atom. Each of the six
face atoms is shared between 2 cells, contributing
6\times\tfrac12 = 3. Total:
N_\text{FCC} = 8\times\tfrac18 + 6\times\tfrac12 = 1 + 3 = 4 \ \text{atoms per conventional cell.}
These small integers — 1, 2, 4 for SC, BCC, FCC — feed straight into
density calculations: multiply by the mass of one atom and divide by the cell volume
a^3 to get the mass density, a favourite exam step.
Miller indices: naming planes and directions
Crystals cleave, diffract and grow along specific planes, so we need a compact way to
name them. The convention is Miller indices (hkl). The
recipe has one counter-intuitive step — you take reciprocals:
- Find where the plane crosses the three axes, in units of the cell edges: intercepts at
x a, y a, z a.
- Take the reciprocals \tfrac1x, \tfrac1y, \tfrac1z.
- Clear fractions to the smallest set of integers, and wrap in round brackets:
(hkl). A negative index is written with a bar,
\bar h.
Worked example. A plane cuts the axes at 2a,\ 3a,\ 1a.
Reciprocals: \tfrac12, \tfrac13, \tfrac11. Put over a common denominator
6: \tfrac36, \tfrac26, \tfrac66. Drop the common
denominator and read off the numerators:
(hkl) = (3\,2\,6).
The reciprocal step has a beautiful pay-off: a plane parallel to an axis never crosses it —
the intercept is at infinity, and 1/\infty = 0, so a
0 in a Miller index simply means "parallel to that axis". That is why the
cube faces are the clean (100), (010),
(001) planes. (Directions, by contrast, are written in square brackets
[hkl] and are not reciprocated — just the components of the
direction vector cleared to integers.)
No — and this is the misconception that trips up almost everyone. The lattice is not the
atoms. The lattice is the abstract set of translation points, each with identical
surroundings; the atoms are the basis hung on those points. A single lattice point can carry
one atom, or two, or a whole protein. In table salt the lattice is FCC, but the basis is a
pair — one Na and one Cl — so there are two atoms per lattice point, not one. Say "this
crystal has an FCC lattice with a two-atom basis," never "the atoms form the lattice."
A second trap lives in the Miller indices: they are the reciprocals of the intercepts,
not the intercepts themselves. A plane crossing the axes at 1, 2, 3 is
not the (123) plane — reciprocate first to
1, \tfrac12, \tfrac13, clear to (6\,3\,2). Skip
the reciprocal and every plane you name will be wrong.
Both are cubes, but the atoms touch along different directions. In BCC the atoms
touch along the body diagonal: 4r = a\sqrt3, which after the sphere-volume
bookkeeping gives a packing fraction of 0.68. In FCC the
atoms touch along the face diagonal: 4r = a\sqrt2, and the six shared face
atoms let the spheres nestle into the tightest arrangement possible,
0.74. FCC is really a stack of hexagonal close-packed layers in the order
ABCABC\ldots — the same way greengrocers stack oranges. So the humble
difference of "corner-plus-body-centre" versus "corner-plus-face-centres" is the difference between a
good pack and the best possible pack of equal spheres.