corner = 1/8, edge = 1/4, face = 1/2, body = 1
A corner contributes one eighth, an edge one quarter, a face one half, and a body position one whole particle to the unit cell.
Fraction of a lattice position owned by one conventional unit cell.
Use when — Counting the effective number of particles per unit cell (shared-cell bookkeeping).
Common trap — Counting visible spheres rather than owned fractions.
Z_sc = 1, Z_bcc = 2, Z_fcc = 4
Z equals 1 for simple cubic, 2 for body-centred cubic, and 4 for face-centred cubic.
Effective lattice points per conventional cubic cell.
- Z
- effective particles per unit cell (dimensionless)
Use when — The lattice is a monatomic lattice-point model of the stated cubic type.
Common trap — Confusing Z with coordination number.
a = 2r
For simple cubic, the edge length equals twice the particle radius.
Contact along the cube edge for simple cubic packing.
- a
- cell edge length (length unit matching r)
- r
- particle radius (length unit matching a)
Use when — The lattice is simple cubic under the hard-sphere contact model.
Common trap — Using this relation for bcc or fcc.
√3 × a = 4r
For body-centred cubic, root three times the edge length equals four times the particle radius.
Contact along the body diagonal for body-centred cubic packing.
Use when — The lattice is body-centred cubic under the ideal hard-sphere model.
Common trap — Using the face diagonal instead of the body diagonal.
√2 × a = 4r
For face-centred cubic, root two times the edge length equals four times the particle radius.
Contact along the face diagonal for face-centred cubic packing.
Use when — The lattice is face-centred cubic under the ideal hard-sphere model.
Common trap — Using the body diagonal instead of the face diagonal.
ρ = Z × M / (N_A × V_cell)
Density equals Z times molar mass divided by the Avogadro constant times unit-cell volume.
Unit-cell density.
- Z
- effective particles or formula units per cell (dimensionless)
- M
- molar mass (g mol^-1)
- N_A
- Avogadro constant (mol^-1)
- V_cell
- unit-cell volume (matches density units)
Use when — Z, formula units or particles match the molar-mass basis used.
Common trap — Mixing pm, cm, and m within the same calculation.
η = Z(4πr³/3) / V_cell × 100%
Packing efficiency equals Z times the sphere volume, divided by the cell volume, expressed as a percentage.
Packing efficiency for equal hard spheres in a given cell.
- η
- packing efficiency (percent)
Use when — The spheres are equal and the correct cell relation for the lattice is used.
Common trap — Substituting the wrong Z or radius relation for the lattice type.
r_+ / r_-
Radius ratio equals the cation radius divided by the anion radius.
Radius ratio used as an ideal coordination guide.
- r_+
- cation radius (length unit)
- r_-
- anion radius (length unit)
Use when — Ions are treated as hard spheres with specified radii.
Common trap — Using the standard threshold ranges as absolute structure predictions.