TbLiCu$_{2}$P$_{2}$ Structure: A2BC2D_hP6_164_d_a_d_b-001
| Prototype | Cu$_{2}$LiP$_{2}$Tb |
| AFLOW prototype label | A2BC2D_hP6_164_d_a_d_b-001 |
| ICSD | 35589 |
| CCDC | 1607660 |
| Pearson symbol | hP6 |
| Space group number | 164 |
| Space group symbol | $P\overline{3}m1$ |
| AFLOW prototype command |
aflow --proto=A2BC2D_hP6_164_d_a_d_b-001
--params=$a, \allowbreak c/a, \allowbreak z_{3}, \allowbreak z_{4}$ |
Other compounds with this structure
CeLiCu$_{2}$P$_{2}$, SmLiCu$_{2}$P$_{2}$, YLiCu$_{2}$P$_{2}$, YbLiCu$_{2}$P$_{2}$
- This is the quaternary form of LaLi$_{3}$Sb$_{2}$, a filled Ce$_{2}$O$_{2}$S structure.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Li I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1b) | Tb I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (2d) | Cu I |
| $\mathbf{B_{4}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (2d) | Cu I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (2d) | P I |
| $\mathbf{B_{6}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (2d) | P I |
References
- A. Mahan and A. Mewis, AB$_{2}$X$_{2}$ -Verbindungen mit CaAl$_{2}$Si$_{2}$-Struktur, IX [1], Z. Naturforsch. B 38, 1041–1045 (1983), doi:10.1515/znb-1983-0902.
Found in
- TbLiCu2P2, ICSD, Inorganic Crystal Structure Database. ID 35589.
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=A2BC2D_hP6_164_d_a_d_b --params=$a,c/a,z_{3},z_{4}$