KCu$_{4}$S$_{3}$ Structure: A4BC3_tP8_123_i_a_bh-001
Other compounds with this structure
CsCu$_{4}$S$_{3}$, CsCu$_{4}$Se$_{3}$, KCu$_{4}$Se$_{3}$, RbCu$_{4}$S$_{3}$, RbCu$_{4}$Se$_{3}$, TlCu$_{4}$S$_{3}$, TlCu$_{4}$Se$_{3}$
- The standard AFLOW label moves the origin from the S-I atom reported by (Brown, 1980) to the K-I atom.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | K I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1b) | S I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (2h) | S II |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (2h) | S II |
| $\mathbf{B_{5}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (4i) | Cu I |
| $\mathbf{B_{6}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+c z_{4} \,\mathbf{\hat{z}}$ | (4i) | Cu I |
| $\mathbf{B_{7}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (4i) | Cu I |
| $\mathbf{B_{8}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c z_{4} \,\mathbf{\hat{z}}$ | (4i) | Cu I |
References
- D. B. Brown, J. A. Zubieta, P. A. Vella, J. T. Wrobleski, T. Watt, W. E. Hatfield, and P. Day, Solid-state structure and electronic properties of a mixed-valence two-dimensional metal, potassium copper sulfide (KCu$_{4}$S$_{3}$), Inorg. Chem. 19, 1945–1950 (1980), doi:10.1021/ic50209a024.
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=A4BC3_tP8_123_i_a_bh --params=$a,c/a,z_{3},z_{4}$