LaFe$_{4}$P$_{12}$ Structure: A4BC12_cI34_204_c_a_g-001
| Prototype | LaFe$_{4}$P$_{12}$ |
| AFLOW prototype label | A4BC12_cI34_204_c_a_g-001 |
| ICSD | 1286 |
| Pearson symbol | cI34 |
| Space group number | 204 |
| Space group symbol | $Im\overline{3}$ |
| AFLOW prototype command |
aflow --proto=A4BC12_cI34_204_c_a_g-001
--params=$a, \allowbreak y_{3}, \allowbreak z_{3}$ |
Other compounds with this structure
CeFe$_{4}$P$_{12}$, EuFe$_{4}$P$_{12}$, NdFe$_{4}$P$_{12}$, PrFe$_{4}$P$_{12}$, SmFe$_{4}$P$_{12}$, CeRu$_{4}$P$_{12}$, EuRu$_{4}$P$_{12}$, LaRu$_{4}$P$_{12}$, NdRu$_{4}$P$_{12}$, PrRu$_{4}$P$_{12}$, SmRu$_{4}$P$_{12}$, CeOs$_{4}$P$_{12}$, LaOs$_{4}$P$_{12}$, NdOs$_{4}$P$_{12}$, PrOs$_{4}$P$_{12}$, SmOs$_{4}$P$_{12}$, CeFe$_{4}$Sb$_{12}$, LaFe$_{4}$Sb$_{12}$, PrFe$_{4}$Sb$_{12}$, SmFe$_{4}$Sb$_{12}$, CeRu$_{4}$Sb$_{12}$, EuRu$_{4}$Sb$_{12}$, LaRu$_{4}$Sb$_{12}$, NdRu$_{4}$Sb$_{12}$, PrRu$_{4}$Sb$_{12}$, SmRu$_{4}$Sb$_{12}$, CeOs$_{4}$Sb$_{12}$, EuOs$_{4}$Sb$_{12}$, LaOs$_{4}$Sb$_{12}$, NdOs$_{4}$Sb$_{12}$, PrOs$_{4}$Sb$_{12}$, SmOs$_{4}$Sb$_{12}$
- This is a filled skutterudite (CoAs$_{3}$, $D0_{2}$) structure. Removing the rare-earth atom from the (2a) position leaves the skutterudite 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 | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | La I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | Fe I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}- \frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | Fe I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- \frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | Fe I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}$ | = | $- \frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | Fe I |
| $\mathbf{B_{6}}$ | = | $\left(y_{3} + z_{3}\right) \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}+y_{3} \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{y}}+a z_{3} \,\mathbf{\hat{z}}$ | (24g) | P I |
| $\mathbf{B_{7}}$ | = | $- \left(y_{3} - z_{3}\right) \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}- y_{3} \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{y}}+a z_{3} \,\mathbf{\hat{z}}$ | (24g) | P I |
| $\mathbf{B_{8}}$ | = | $\left(y_{3} - z_{3}\right) \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}+y_{3} \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{y}}- a z_{3} \,\mathbf{\hat{z}}$ | (24g) | P I |
| $\mathbf{B_{9}}$ | = | $- \left(y_{3} + z_{3}\right) \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}- y_{3} \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{y}}- a z_{3} \,\mathbf{\hat{z}}$ | (24g) | P I |
| $\mathbf{B_{10}}$ | = | $y_{3} \, \mathbf{a}_{1}+\left(y_{3} + z_{3}\right) \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $a z_{3} \,\mathbf{\hat{x}}+a y_{3} \,\mathbf{\hat{z}}$ | (24g) | P I |
| $\mathbf{B_{11}}$ | = | $- y_{3} \, \mathbf{a}_{1}- \left(y_{3} - z_{3}\right) \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $a z_{3} \,\mathbf{\hat{x}}- a y_{3} \,\mathbf{\hat{z}}$ | (24g) | P I |
| $\mathbf{B_{12}}$ | = | $y_{3} \, \mathbf{a}_{1}+\left(y_{3} - z_{3}\right) \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- a z_{3} \,\mathbf{\hat{x}}+a y_{3} \,\mathbf{\hat{z}}$ | (24g) | P I |
| $\mathbf{B_{13}}$ | = | $- y_{3} \, \mathbf{a}_{1}- \left(y_{3} + z_{3}\right) \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- a z_{3} \,\mathbf{\hat{x}}- a y_{3} \,\mathbf{\hat{z}}$ | (24g) | P I |
| $\mathbf{B_{14}}$ | = | $z_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+\left(y_{3} + z_{3}\right) \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{x}}+a z_{3} \,\mathbf{\hat{y}}$ | (24g) | P I |
| $\mathbf{B_{15}}$ | = | $z_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}- \left(y_{3} - z_{3}\right) \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{x}}+a z_{3} \,\mathbf{\hat{y}}$ | (24g) | P I |
| $\mathbf{B_{16}}$ | = | $- z_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+\left(y_{3} - z_{3}\right) \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{x}}- a z_{3} \,\mathbf{\hat{y}}$ | (24g) | P I |
| $\mathbf{B_{17}}$ | = | $- z_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}- \left(y_{3} + z_{3}\right) \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{x}}- a z_{3} \,\mathbf{\hat{y}}$ | (24g) | P I |
References
- W. Jeitschko and D. Braun, LaFe$_{4}$P$_{12}$ with filled CoAs$_{3}$-type structure and isotypic lanthanoid-transition metal polyphosphides, Acta Crystallogr. Sect. B 33, 3401–3406 (1977), doi:10.1107/S056774087701108X.
Found in
- C. R. Rotundu, Novel Heavy Fermion Behavior in Praseodymium-based Materials: Experimental Study of PrOs$_{4}$Sb$_{12}$ (2007). Ph. D. Thesis, University of Florida.
- D. J. Braun and W. Jeitschko, Preparation and structural investigations of antimonides with the LaFe$_{4}$P$_{12}$ structure, J. Less-Common Met. 72, 147–156 (1980), doi:10.1016/0022-5088(80)90260-X.
Prototype Generator
aflow --proto=A4BC12_cI34_204_c_a_g --params=$a,y_{3},z_{3}$