NbPS Structure: ABC_oI12_71_e_h_f-001
| Prototype | NbPS |
| AFLOW prototype label | ABC_oI12_71_e_h_f-001 |
| ICSD | 16075 |
| Pearson symbol | oI12 |
| Space group number | 71 |
| Space group symbol | $Immm$ |
| AFLOW prototype command |
aflow --proto=ABC_oI12_71_e_h_f-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak x_{2}, \allowbreak y_{3}$ |
- The ICSD lists this as a tenary form of UTe$_{2}$, but the structures are actually rather far apart.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{2}+x_{1} \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}$ | (4e) | Nb I |
| $\mathbf{B_{2}}$ | = | $- x_{1} \, \mathbf{a}_{2}- x_{1} \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}$ | (4e) | Nb I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}$ | (4f) | S I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}$ | (4f) | S I |
| $\mathbf{B_{5}}$ | = | $\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+y_{3} \, \mathbf{a}_{3}$ | = | $b y_{3} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4h) | P I |
| $\mathbf{B_{6}}$ | = | $- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- y_{3} \, \mathbf{a}_{3}$ | = | $- b y_{3} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4h) | P I |
References
- P. C. Donohue and P. E. Bierstedt, Synthesis, crystal structure, and superconducting properties of niobium phosphorus sulfide, niobium phosphorus selenide and tantalum phosphorus sulfide, Inorg. Chem. 8, 2690–2694 (1969), doi:10.1021/ic50082a031.
Prototype Generator
aflow --proto=ABC_oI12_71_e_h_f --params=$a,b/a,c/a,x_{1},x_{2},y_{3}$