NbIrTe$_{4}$ Structure: ABC4_oP24_31_2a_2a_8a-001
| Prototype | IrNbTe$_{4}$ |
| AFLOW prototype label | ABC4_oP24_31_2a_2a_8a-001 |
| ICSD | 73690 |
| CCDC | 1634457 |
| Pearson symbol | oP24 |
| Space group number | 31 |
| Space group symbol | $Pmn2_1$ |
| AFLOW prototype command |
aflow --proto=ABC4_oP24_31_2a_2a_8a-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak y_{1}, \allowbreak z_{1}, \allowbreak y_{2}, \allowbreak z_{2}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak y_{4}, \allowbreak z_{4}, \allowbreak y_{5}, \allowbreak z_{5}, \allowbreak y_{6}, \allowbreak z_{6}, \allowbreak y_{7}, \allowbreak z_{7}, \allowbreak y_{8}, \allowbreak z_{8}, \allowbreak y_{9}, \allowbreak z_{9}, \allowbreak y_{10}, \allowbreak z_{10}, \allowbreak y_{11}, \allowbreak z_{11}, \allowbreak y_{12}, \allowbreak z_{12}$ |
Other compounds with this structure
NbOsTe$_{4}$, TaIrTe$_{4}$, TaOsTe$_{4}$, TaRhTe$_{4}$, TaRuTe$_{4}$
- Space group $Pmn2_{1}$ #31 allows an arbitrary placement of the origin of the $z$-axis. Here we set $z_{1} = 0$ for the first iridium Wyckoff position.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $y_{1} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $b y_{1} \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (2a) | Ir I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}+\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{1} \,\mathbf{\hat{y}}+c \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | Ir I |
| $\mathbf{B_{3}}$ | = | $y_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $b y_{2} \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (2a) | Ir II |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{2} \,\mathbf{\hat{y}}+c \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | Ir II |
| $\mathbf{B_{5}}$ | = | $y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $b y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (2a) | Nb I |
| $\mathbf{B_{6}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{3} \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | Nb I |
| $\mathbf{B_{7}}$ | = | $y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (2a) | Nb II |
| $\mathbf{B_{8}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | Nb II |
| $\mathbf{B_{9}}$ | = | $y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $b y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (2a) | Te I |
| $\mathbf{B_{10}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | Te I |
| $\mathbf{B_{11}}$ | = | $y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $b y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (2a) | Te II |
| $\mathbf{B_{12}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}+c \left(z_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | Te II |
| $\mathbf{B_{13}}$ | = | $y_{7} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $b y_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (2a) | Te III |
| $\mathbf{B_{14}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{7} \, \mathbf{a}_{2}+\left(z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}+c \left(z_{7} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | Te III |
| $\mathbf{B_{15}}$ | = | $y_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $b y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (2a) | Te IV |
| $\mathbf{B_{16}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{8} \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{8} \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | Te IV |
| $\mathbf{B_{17}}$ | = | $y_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $b y_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (2a) | Te V |
| $\mathbf{B_{18}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{9} \, \mathbf{a}_{2}+\left(z_{9} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{9} \,\mathbf{\hat{y}}+c \left(z_{9} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | Te V |
| $\mathbf{B_{19}}$ | = | $y_{10} \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $b y_{10} \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ | (2a) | Te VI |
| $\mathbf{B_{20}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{10} \, \mathbf{a}_{2}+\left(z_{10} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{10} \,\mathbf{\hat{y}}+c \left(z_{10} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | Te VI |
| $\mathbf{B_{21}}$ | = | $y_{11} \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $b y_{11} \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ | (2a) | Te VII |
| $\mathbf{B_{22}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{11} \, \mathbf{a}_{2}+\left(z_{11} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{11} \,\mathbf{\hat{y}}+c \left(z_{11} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | Te VII |
| $\mathbf{B_{23}}$ | = | $y_{12} \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $b y_{12} \,\mathbf{\hat{y}}+c z_{12} \,\mathbf{\hat{z}}$ | (2a) | Te VIII |
| $\mathbf{B_{24}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{12} \, \mathbf{a}_{2}+\left(z_{12} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{12} \,\mathbf{\hat{y}}+c \left(z_{12} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | Te VIII |
References
- A. Mar and J. A. Ibers, Synthesis and physical properties of the new layered ternary tellurides MIrTe$_{4}$ (M = Nb, Ta), and the structure of NbIrTe$_{4}$, J. Solid State Chem. 97, 366–376 (1992), doi:10.1016/0022-4596(92)90045-W.
Found in
- A. Mar, S. Jobic, and J. A. Ibers, Metal-metal vs tellurium-tellurium bonding in WTe$_{2}$ and its ternary variants TaIrTe$_{4}$ and NbIrTe$_{4}$, J. Am. Chem. Soc. 114, 8963–8971 (1992), doi:10.1021/ja00049a029.
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=ABC4_oP24_31_2a_2a_8a --params=$a,b/a,c/a,y_{1},z_{1},y_{2},z_{2},y_{3},z_{3},y_{4},z_{4},y_{5},z_{5},y_{6},z_{6},y_{7},z_{7},y_{8},z_{8},y_{9},z_{9},y_{10},z_{10},y_{11},z_{11},y_{12},z_{12}$