Westerveldite (FeAs, $B14$) Structure: AB_oP8_62_c_c-005
| Prototype | AsFe |
| AFLOW prototype label | AB_oP8_62_c_c-005 |
| Strukturbericht designation | $B14$ |
| Mineral name | westerveldite |
| ICSD | 42451 |
| CCDC | 1612117 |
| Pearson symbol | oP8 |
| Space group number | 62 |
| Space group symbol | $Pnma$ |
| AFLOW prototype command |
aflow --proto=AB_oP8_62_c_c-005
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak z_{1}, \allowbreak x_{2}, \allowbreak z_{2}$ |
Other compounds with this structure
AuGa, CoAs, CoP, CrAs, CrP, CrTe, FeP, FeS, IrGe, IrSi, MnAs, MnP, MnTe, NbS, NiGe, NiSi, PRu, PdGe, PdSi, PdSn, PtGe, PtSi, RhAs, RhGe, RhSb, RhSi, RuAs, RuP, RuSb, SeTi, VAs, VS, WP
- The $B31$ (MnP, AB_oP8_62_c_c) structure is similar to this one. (Brandes, 1992) lists $B31$ as the primary structure, but we include FeAs here for completeness.
- We use the data (Selte, 1972) reported at 14K.
- FeAs ($B14$), GeS ($B16$), FeB ($B27$), SnS ($B29$), MnP ($B31$), and $\eta$–NiSi ($B_{d}$) all share the same AFLOW label, AB_oP8_62_c_c. The structures are generated by the same symmetry operations with different sets of parameters (
--params) specified in their corresponding CIF files.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (4c) | As I |
| $\mathbf{B_{2}}$ | = | $- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | As I |
| $\mathbf{B_{3}}$ | = | $- x_{1} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{1} \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{1} \,\mathbf{\hat{z}}$ | (4c) | As I |
| $\mathbf{B_{4}}$ | = | $\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | As I |
| $\mathbf{B_{5}}$ | = | $x_{2} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (4c) | Fe I |
| $\mathbf{B_{6}}$ | = | $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Fe I |
| $\mathbf{B_{7}}$ | = | $- x_{2} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (4c) | Fe I |
| $\mathbf{B_{8}}$ | = | $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Fe I |
References
- K. Selte, A. Kjekshus, and A. F. Andresen, Magnetic Structure and Properties of FeAs, Acta Chem. Scand. 26, 3101–3113 (1972).
- E. Parthé, L. Gelato, B. Chabot, M. Penso, K. Cenzula, and R. Gladyshevskii, Standardized Data and Crystal Chemical Characterization of Inorganic Structure Types, Gmelin Handbook of Inorganic and Organometallic Chemistry, vol. 2 (Springer-Verlag, Berlin, Heidelberg, 1993), 8 edn., doi:10.1007/978-3-662-02909-1_3.
Found in
- J. R. Jeffries, N. P. Butch, H. Cynn, S. R. Saha, K. Kirshenbaum, S. T. Weir, Y. K. Vohra, and J. Paglione, Interplay between magnetism, structure, and strong electron-phonon coupling in binary FeAs under pressure, Phys. Rev. B 83, 134520 (2011), doi:10.1103/PhysRevB.83.134520.
First cited in
- D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)
Geometry files
Prototype Generator
aflow --proto=AB_oP8_62_c_c --params=$a,b/a,c/a,x_{1},z_{1},x_{2},z_{2}$