Chalcopyrite CuFeS₂

Unit cell

Lattice constants

a = 5.289 Å, b = 5.289 Å, c = 10.422 Å; α = 90°, β = 90°, γ = 90°

Cell volume

291.5 ų

Atoms in the cell

16 (Cu 4, Fe 4, S 8)

Formula units Z

4

Calculated density

4.18 g cm⁻³

Shortest contact

2.256 Å

Coordination

Cu

CN 4 at 2.30 Å (4 S)

Fe

CN 4 at 2.26 Å (4 S)

S

CN 4 at 2.26 Å (2 Fe + 2 Cu)

About the structure

• Zinc-blende (sphalerite) with the cation sites ordered between Cu⁺ and Fe³⁺, which doubles the cell along c (I-42d).
• The main ore of copper; the same ordering pattern gives the CuInSe₂ and CuGaSe₂ thin-film solar-cell absorbers.
• Coordinates from the Crystallography Open Database, entry 2104742 (open data); hydrogen and water sites with partial occupancy below 0.5 are left out.

Atom positions (fractional, one cell)

Z, coordination numbers, distances, density and packing on this page are computed from these coordinates.