NdTe$_{3}$ Structure: AB3_oC16_63_c_3c-002
| Prototype | NdTe$_{3}$ |
| AFLOW prototype label | AB3_oC16_63_c_3c-002 |
| ICSD | 23973 |
| CCDC | 1600032 |
| Pearson symbol | oC16 |
| Space group number | 63 |
| Space group symbol | $Cmcm$ |
| AFLOW prototype command |
aflow --proto=AB3_oC16_63_c_3c-002
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak y_{1}, \allowbreak y_{2}, \allowbreak y_{3}, \allowbreak y_{4}$ |
Other compounds with this structure
CeTe$_{3}$, DyTe$_{3}$, ErTe$_{3}$, GdTe$_{3}$, HoTe$_{3}$, LaTe$_{3}$, PrTe$_{3}$, SmTe$_{3}$, TbTe$_{3}$, TmTe$_{3}$, YTe$_{3}$, β-UTe$_{3}$, PrSeTe$_{3}$
- (Norling, 1966) reported the structure in the $Bmmb$ setting of space group #63. We used FINDSYM to tranform it into the standard $Cmcm$ setting.
- Mn$_{3}$As ($D0_{d}$) and NdTe$_{3}$ have the same AFLOW prototype label, AB3_oC16_63_c_3c. They are generated by the same symmetry operations with different sets of parameters (
--params) specified in their corresponding CIF files.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $- y_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $b y_{1} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | Nd I |
| $\mathbf{B_{2}}$ | = | $y_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- b y_{1} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | Nd I |
| $\mathbf{B_{3}}$ | = | $- y_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $b y_{2} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | Te I |
| $\mathbf{B_{4}}$ | = | $y_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- b y_{2} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | Te I |
| $\mathbf{B_{5}}$ | = | $- y_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $b y_{3} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | Te II |
| $\mathbf{B_{6}}$ | = | $y_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- b y_{3} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | Te II |
| $\mathbf{B_{7}}$ | = | $- y_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $b y_{4} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | Te III |
| $\mathbf{B_{8}}$ | = | $y_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- b y_{4} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | Te III |
References
- B. K. Norling and H. Steinfink, The Crystal Structure of Neodymium Tritelluride, Inorg. Chem. 5, 1488–1491 (1966), doi:10.1021/ic50043a004.
Found in
- T. Chowdhury, B. R. Rano, I. M. Syed, and S. H. Naqib, A detailed first-principles study of the structural, elastic, thermomechanical and optoelectronic properties of binary rare-earth tritelluride NdTe$_{3}$, Adv. Theory Sim. 7, 2400528 (2024), doi:10.1002/adts.202400528.
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=AB3_oC16_63_c_3c --params=$a,b/a,c/a,y_{1},y_{2},y_{3},y_{4}$