PdTeI Structure: ABC_tP12_131_k_j_l-001
| Prototype | IPdTe |
| AFLOW prototype label | ABC_tP12_131_k_j_l-001 |
| ICSD | 50987 |
| CCDC | 1615886 |
| Pearson symbol | tP12 |
| Space group number | 131 |
| Space group symbol | $P4_2/mmc$ |
| AFLOW prototype command |
aflow --proto=ABC_tP12_131_k_j_l-001
--params=$a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak x_{2}, \allowbreak x_{3}$ |
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}$ | = | $a x_{1} \,\mathbf{\hat{x}}$ | (4j) | Pd I |
| $\mathbf{B_{2}}$ | = | $- x_{1} \, \mathbf{a}_{1}$ | = | $- a x_{1} \,\mathbf{\hat{x}}$ | (4j) | Pd I |
| $\mathbf{B_{3}}$ | = | $x_{1} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4j) | Pd I |
| $\mathbf{B_{4}}$ | = | $- x_{1} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4j) | Pd I |
| $\mathbf{B_{5}}$ | = | $x_{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4k) | I I |
| $\mathbf{B_{6}}$ | = | $- x_{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4k) | I I |
| $\mathbf{B_{7}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}$ | (4k) | I I |
| $\mathbf{B_{8}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}$ | (4k) | I I |
| $\mathbf{B_{9}}$ | = | $x_{3} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4l) | Te I |
| $\mathbf{B_{10}}$ | = | $- x_{3} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4l) | Te I |
| $\mathbf{B_{11}}$ | = | $x_{3} \, \mathbf{a}_{2}$ | = | $a x_{3} \,\mathbf{\hat{y}}$ | (4l) | Te I |
| $\mathbf{B_{12}}$ | = | $- x_{3} \, \mathbf{a}_{2}$ | = | $- a x_{3} \,\mathbf{\hat{y}}$ | (4l) | Te I |
References
- D.-K. Seo, M.-H. Whangbo, K. Neininger, and G. Thiele, Single-Crystal X-Ray Diffraction and Electronic Band Structure Studies of PdTeI, J. Solid State Chem. 137, 206–210 (1998), doi:10.1006/jssc.1997.7669.
Found in
- S. Güler-K{\i}l{\i}ç and Ç. K{\i}l{\i}ç, Crystal and electronic structure of BiTeI, AuTeI, and PdTeI compounds: A dispersion-corrected density-functional study, Phys. Rev. B 91, 24524 (2015), doi:10.1103/PhysRevB.91.245204.
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=ABC_tP12_131_k_j_l --params=$a,c/a,x_{1},x_{2},x_{3}$