CrCuS$_{2}$ Structure: ABC2_hR4_160_a_a_2a-003
| Prototype | CrCuS$_{2}$ |
| AFLOW prototype label | ABC2_hR4_160_a_a_2a-003 |
| ICSD | 25627 |
| CCDC | 1601277 |
| Pearson symbol | hR4 |
| Space group number | 160 |
| Space group symbol | $R3m$ |
| AFLOW prototype command |
aflow --proto=ABC2_hR4_160_a_a_2a-003
--params=$a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak x_{2}, \allowbreak x_{3}, \allowbreak x_{4}$ |
Other compounds with this structure
AgCrS$_{2}$, AgCrSe$_{2}$, AgCuS$_{2}$, AgCuSe$_{2}$, AuCrS$_{2}$, CrCuSe$_{2}$, CrMoN$_{2}$, CrTlSe$_{2}$, CrWN$_{2}$, LiMoN$_{2}$
- The ICSD uses AgCrS$_{2}$ to define the structure type.
- Space group $R3m$ #160 does not specify the origin of the $z$-axis. Here we choose $z_{I} = 0$ for the position of the chromium atom.
- $\alpha$–CrOOH and CrCuS$_{2}$ have the same AFLOW prototype label, ABC2_hR4_160_a_a_2a. They are generated by the same symmetry operations with different sets of parameters (
--params) specified in their corresponding CIF files. - Hexagonal settings of this structure can be obtained with the option
--hex.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{\sqrt{3}}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}+x_{1} \, \mathbf{a}_{3}$ | = | $c x_{1} \,\mathbf{\hat{z}}$ | (1a) | Cr I |
| $\mathbf{B_{2}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $c x_{2} \,\mathbf{\hat{z}}$ | (1a) | Cu I |
| $\mathbf{B_{3}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $c x_{3} \,\mathbf{\hat{z}}$ | (1a) | S I |
| $\mathbf{B_{4}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $c x_{4} \,\mathbf{\hat{z}}$ | (1a) | S II |
References
- H. Hahn and C. de Lorent, Untersuchungen über ternäre Chalkogenide. XII. Über ternäre Chalkogenide des Chroms mit einwertigem Kupfer und Silber, Z. Anorganische und Allgemeine Chemie 290, 68–81 (1957), doi:10.1002/zaac.19572900108.
Found in
- W. B. Pearson, A Handbook of Lattice Spacings and Structures of Metals and Alloys, Volume 2, International Series of Monographs on Metal Physics and Physical Metallurgy, vol. 8 (Pergamon Press, Oxford, London, Edinburgh, New York, Toronto, Sydney, Paris, Braunschweig, 1967).
First cited in
- H. Eckert, S. Divilov, M. J. Mehl, D. Hicks, A. C. Zettel, M. Esters, X. Campilongo, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 4, Comp. Mat. Sci. 240, 112988 (2024). (doi=10.1016/j.commatsci.2021.110450)
Geometry files
Prototype Generator
aflow --proto=ABC2_hR4_160_a_a_2a --params=$a,c/a,x_{1},x_{2},x_{3},x_{4}$