Chalcopyrite (CuFeS₂, E1₁)

Unit cell

Lattice constants

a = 5.289 Å, b = 5.289 Å, c = 10.423 Å; α = 90.00°, β = 90.00°, γ = 90.00°

Cell volume

291.6 ų

Atoms in the conventional cell

16 (Cu 4, Fe 4, S 8)

Formula units Z

4

Pearson symbol

tI16 — tetragonal, body-centred lattice, 16 atoms per conventional cell

Symmetry operations

16 per cell

Crystallographic sites

The multiplicity and the Wyckoff letter say how many copies of the site the group makes in one cell and on which kind of symmetry element the site sits; the 16 atoms drawn above are these sites multiplied by all 16 operations. Press Wyckoff under Colour to see the sites, and tick a symmetry element on the left to see which atoms lie on it.

How to read the label

ABC2_tI16_122_a_b_d-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol tI16, then the space-group number 122, then the Wyckoff letters occupied by each element in turn (Cu: 4a; Fe: 4b; S: 8d). Two structures with the same label are the same arrangement with different cell parameters or coordinates.

Other compounds with this structure

AgAlS₂, AgAlSe₂, AgAlTe₂, AgFeS₂, AgGaS₂, AgGaSe₂, AgGaTe₂, AgInS₂, AgInSe₂, AgInTe₂, AgTlS₂, AgTlSe₂, AgTlTe₂, BeNSi₂, CdGaSe₂, CdGaTe₂, CdGeAs₂, CdGeP₂, CdGeSb₂, CdSiAs₂, CdSiP₂, CdSiSb₂, CdSnAs₂, CdSnP₂, CdSnSb₂, CuAlS₂, CuAlSe₂, CuAlTe₂, CuGaS₂, CuGaSe₂, CuGaTe₂, CuInS₂, CuInSe₂, CuInTe₂, CuLaS₂, CuTlS₂, CuTlSe₂, CuTlTe₂, GaHgTe₂, GaZnTe₂, GeZnAs₂, GeZnP₂, GeZnSb₂, SiZnAs₂, SiZnP₂, SiZnSb₂, SnZnAs₂, SnZnP₂, SnZnSb₂, SrZnBi₂, SrZnSb₂ <!--beginning with an

Note: E1₁, Chalcopyrite.

Source

Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry ABC2_tI16_122_a_b_d-001 (M. J. Mehl et al., Comput. Mater. Sci. 136, S1 (2017); D. Hicks et al., ibid. 161, S1 (2019) and 199, 110450 (2021); S. Eckert et al., ibid. 240, 112988 (2024)). Symmetry elements, Wyckoff assignment and the diagram are computed on this page from the group operations.