CdCl$_{2}$ Structure: AB2_hR3_166_a_c-004
| Prototype | CdCl$_{2}$ |
| AFLOW prototype label | AB2_hR3_166_a_c-004 |
| ICSD | 30255 |
| CCDC | 1604623 |
| Pearson symbol | hR3 |
| Space group number | 166 |
| Space group symbol | $R\overline{3}m$ |
| AFLOW prototype command |
aflow --proto=AB2_hR3_166_a_c-004
--params=$a, \allowbreak c/a, \allowbreak x_{2}$ |
Other compounds with this structure
(Ag$_{x}$Bi$_{1-x}$)I$_{2}$, (Ag$_{x}$Sb$_{1-x}$)I$_{2}$, C(Sc$_{x}$Y$_{1-x}$)$_{2}$, CDy$_{2}$, CHo$_{2}$, CSc$_{2}$, CY$_{2}$, CdBr$_{2}$, CdCl$_{2}$, CoCl$_{2}$, FeCl$_{2}$, MgCl$_{2}$, MnBr$_{2}$, MnCl$_{2}$ (Sacchite), NbS$_{2}$, NiBr$_{2}$, NiCl$_{2}$, NiI$_{2}$, OCs$_{2}$, PbI$_{2}$, TaSe$_{2}$, ZnBr$_{2}$, ZnI$_{2}$
- This is the binary form of the $\alpha$–Sm ($C19$) structure.
- 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 | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Cd I |
| $\mathbf{B_{2}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $c x_{2} \,\mathbf{\hat{z}}$ | (2c) | Cl I |
| $\mathbf{B_{3}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ | = | $- c x_{2} \,\mathbf{\hat{z}}$ | (2c) | Cl I |
References
- L. Pauling and J. L. Hoard, The Crystal Structure of Cadmium Chloride, Z. Krystallogr. 74, 546–551 (1930), doi:10.1524/zkri.1930.74.1.546.
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=AB2_hR3_166_a_c --params=$a,c/a,x_{2}$