Skutterudite (CoAs$_{3}$, $D0_{2}$) Structure: A3B_cI32_204_g_c-001
| Prototype | As$_{3}$Co |
| AFLOW prototype label | A3B_cI32_204_g_c-001 |
| Strukturbericht designation | $D0_{2}$ |
| Mineral name | skutterudite |
| ICSD | 9188 |
| Pearson symbol | cI32 |
| Space group number | 204 |
| Space group symbol | $Im\overline{3}$ |
| AFLOW prototype command |
aflow --proto=A3B_cI32_204_g_c-001
--params=$a, \allowbreak y_{2}, \allowbreak z_{2}$ |
Other compounds with this structure
(Fe, Ni)As$_{3}$, IrAs$_{3}$, RhAs$_{3}$, CoP$_{3}$, IrP$_{3}$, NiP$_{3}$, PdP$_{3}$, CoSb$_{3}$, IrSb$_{3}$, RhSb$_{3}$
- Useful skutterudites have iron and nickel alloyed with cobalt.
- We have corrected the lattice constant for this structure.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}a \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | Co I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}- \frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | Co I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- \frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | Co I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}$ | = | $- \frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | Co I |
| $\mathbf{B_{5}}$ | = | $\left(y_{2} + z_{2}\right) \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{2}+y_{2} \, \mathbf{a}_{3}$ | = | $a y_{2} \,\mathbf{\hat{y}}+a z_{2} \,\mathbf{\hat{z}}$ | (24g) | As I |
| $\mathbf{B_{6}}$ | = | $- \left(y_{2} - z_{2}\right) \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{2}- y_{2} \, \mathbf{a}_{3}$ | = | $- a y_{2} \,\mathbf{\hat{y}}+a z_{2} \,\mathbf{\hat{z}}$ | (24g) | As I |
| $\mathbf{B_{7}}$ | = | $\left(y_{2} - z_{2}\right) \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{2}+y_{2} \, \mathbf{a}_{3}$ | = | $a y_{2} \,\mathbf{\hat{y}}- a z_{2} \,\mathbf{\hat{z}}$ | (24g) | As I |
| $\mathbf{B_{8}}$ | = | $- \left(y_{2} + z_{2}\right) \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{2}- y_{2} \, \mathbf{a}_{3}$ | = | $- a y_{2} \,\mathbf{\hat{y}}- a z_{2} \,\mathbf{\hat{z}}$ | (24g) | As I |
| $\mathbf{B_{9}}$ | = | $y_{2} \, \mathbf{a}_{1}+\left(y_{2} + z_{2}\right) \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $a z_{2} \,\mathbf{\hat{x}}+a y_{2} \,\mathbf{\hat{z}}$ | (24g) | As I |
| $\mathbf{B_{10}}$ | = | $- y_{2} \, \mathbf{a}_{1}- \left(y_{2} - z_{2}\right) \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $a z_{2} \,\mathbf{\hat{x}}- a y_{2} \,\mathbf{\hat{z}}$ | (24g) | As I |
| $\mathbf{B_{11}}$ | = | $y_{2} \, \mathbf{a}_{1}+\left(y_{2} - z_{2}\right) \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $- a z_{2} \,\mathbf{\hat{x}}+a y_{2} \,\mathbf{\hat{z}}$ | (24g) | As I |
| $\mathbf{B_{12}}$ | = | $- y_{2} \, \mathbf{a}_{1}- \left(y_{2} + z_{2}\right) \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $- a z_{2} \,\mathbf{\hat{x}}- a y_{2} \,\mathbf{\hat{z}}$ | (24g) | As I |
| $\mathbf{B_{13}}$ | = | $z_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+\left(y_{2} + z_{2}\right) \, \mathbf{a}_{3}$ | = | $a y_{2} \,\mathbf{\hat{x}}+a z_{2} \,\mathbf{\hat{y}}$ | (24g) | As I |
| $\mathbf{B_{14}}$ | = | $z_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}- \left(y_{2} - z_{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{2} \,\mathbf{\hat{x}}+a z_{2} \,\mathbf{\hat{y}}$ | (24g) | As I |
| $\mathbf{B_{15}}$ | = | $- z_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+\left(y_{2} - z_{2}\right) \, \mathbf{a}_{3}$ | = | $a y_{2} \,\mathbf{\hat{x}}- a z_{2} \,\mathbf{\hat{y}}$ | (24g) | As I |
| $\mathbf{B_{16}}$ | = | $- z_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}- \left(y_{2} + z_{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{2} \,\mathbf{\hat{x}}- a z_{2} \,\mathbf{\hat{y}}$ | (24g) | As I |
References
- N. Mandel and J. Donohue, The refinement of the crystal structure of skutterudite, CoAs$_3$, Acta Crystallogr. Sect. B 27, 2288–2289 (1971), doi:10.1107/S0567740871005727.
Prototype Generator
aflow --proto=A3B_cI32_204_g_c --params=$a,y_{2},z_{2}$