Cd$_{8}$As$_{7}$Cl Structure: A7B12C_cP20_195_ag_3e_b-001
| Prototype | As$_{7}$Cd$_{8}$Cl |
| AFLOW prototype label | A7B12C_cP20_195_ag_3e_b-001 |
| ICSD | 84983 |
| Pearson symbol | cP20 |
| Space group number | 195 |
| Space group symbol | $P23$ |
| AFLOW prototype command |
aflow --proto=A7B12C_cP20_195_ag_3e_b-001
--params=$a, \allowbreak x_{3}, \allowbreak x_{4}, \allowbreak x_{5}, \allowbreak x_{6}$ |
- The paired Cd-II and Cd-III sites are never simultaneously occupied. The Cd-II site is filled 53.5% of the time, and Cd-III 46.5%. For approximate first-principles calculations one could average the two positions.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&a \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | As I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (1b) | Cl I |
| $\mathbf{B_{3}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ | (4e) | Cd I |
| $\mathbf{B_{4}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ | (4e) | Cd I |
| $\mathbf{B_{5}}$ | = | $- x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ | (4e) | Cd I |
| $\mathbf{B_{6}}$ | = | $x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ | (4e) | Cd I |
| $\mathbf{B_{7}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ | (4e) | Cd II |
| $\mathbf{B_{8}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ | (4e) | Cd II |
| $\mathbf{B_{9}}$ | = | $- x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ | (4e) | Cd II |
| $\mathbf{B_{10}}$ | = | $x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ | (4e) | Cd II |
| $\mathbf{B_{11}}$ | = | $x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}+x_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}+a x_{5} \,\mathbf{\hat{z}}$ | (4e) | Cd III |
| $\mathbf{B_{12}}$ | = | $- x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}+x_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}+a x_{5} \,\mathbf{\hat{z}}$ | (4e) | Cd III |
| $\mathbf{B_{13}}$ | = | $- x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}- a x_{5} \,\mathbf{\hat{z}}$ | (4e) | Cd III |
| $\mathbf{B_{14}}$ | = | $x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}- a x_{5} \,\mathbf{\hat{z}}$ | (4e) | Cd III |
| $\mathbf{B_{15}}$ | = | $x_{6} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (6g) | As II |
| $\mathbf{B_{16}}$ | = | $- x_{6} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (6g) | As II |
| $\mathbf{B_{17}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+a x_{6} \,\mathbf{\hat{y}}$ | (6g) | As II |
| $\mathbf{B_{18}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- a x_{6} \,\mathbf{\hat{y}}$ | (6g) | As II |
| $\mathbf{B_{19}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+x_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+a x_{6} \,\mathbf{\hat{z}}$ | (6g) | As II |
| $\mathbf{B_{20}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}- x_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}- a x_{6} \,\mathbf{\hat{z}}$ | (6g) | As II |
References
- A. V. Shevelkov, L. N. Reshetova, and B. A.Popovkin, Cd$_{8}$As$_{7}$Cl: A Novel Pnictidohalide with a New Structure Type, J. Solid State Chem. 134, 282–285 (1997), doi:10.1006/jssc.1997.7555.
Prototype Generator
aflow --proto=A7B12C_cP20_195_ag_3e_b --params=$a,x_{3},x_{4},x_{5},x_{6}$