BiTeI Structure: ABC_hP3_156_a_b_c-001
Other compounds with this structure
BiBrTe, OSTi
- Space group $P3m1$ #156 allows an arbitary placement of the origin of the $z$-axis. We follow (Shevelkov, 1995) and set $z_{1} = 0$ for the bismuth atom.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $z_{1} \, \mathbf{a}_{3}$ | = | $c z_{1} \,\mathbf{\hat{z}}$ | (1a) | Bi I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (1b) | I I |
| $\mathbf{B_{3}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (1c) | Te I |
References
- A. V. Shevelkov, E. V. Dikarev, R. V. Shpanchenko, and B. A. Popovkin, Crystal Structures of Bismuth Tellurohalides BiTeX (X = Cl, Br, I) from X-Ray Powder Diffraction Data, J. Solid State Chem. 114, 379–384 (1995), doi:10.1006/jssc.1995.1058.
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_hP3_156_a_b_c --params=$a,c/a,z_{1},z_{2},z_{3}$