LiAgC$_{2}$ Structure: AB2C_hP4_187_a_g_d-001
| Prototype | AgC$_{2}$Li |
| AFLOW prototype label | AB2C_hP4_187_a_g_d-001 |
| ICSD | 410868 |
| CCDC | 1726615 |
| Pearson symbol | hP4 |
| Space group number | 187 |
| Space group symbol | $P\overline{6}m2$ |
| AFLOW prototype command |
aflow --proto=AB2C_hP4_187_a_g_d-001
--params=$a, \allowbreak c/a, \allowbreak z_{3}$ |
Other compounds with this structure
CsAgC$_{2}$, KAgC$_{2}$, NaAgC$_{2}$, RbAgC$_{2}$
- We do not use the lattice constants listed in Table 1 for (Kockelmann, 1999). Instead we follow the ICSD and infer the lattice constants and $z_{3}$ from the distances given in Figure 1.
- LiAgC$_{2}$ and InTaS$_{2}$ have the same AFLOW label, AB2C_hP4_187_a_g_d. They are generated by the same symmetry operations with different sets of parameters (
--params) specified in their corresponding CIF files.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Ag I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1d) | Li I |
| $\mathbf{B_{3}}$ | = | $z_{3} \, \mathbf{a}_{3}$ | = | $c z_{3} \,\mathbf{\hat{z}}$ | (2g) | C I |
| $\mathbf{B_{4}}$ | = | $- z_{3} \, \mathbf{a}_{3}$ | = | $- c z_{3} \,\mathbf{\hat{z}}$ | (2g) | C I |
References
- W. Kockelmann and U. Ruschewitz, Novel Ternary Alkali Metal Silver Acetylides M$^{I}$AgC$_{2}$ (M$^{I}$=Li, Na, K, Rb, Cs), Ange. Chem. Int. Ed. 38, 3492–2495 (1999), doi:10.1002/(SICI)1521-3773(19991203)38:23%3C3492::AID-ANIE3492%3E3.0.CO;2-E.
Found in
- AFLOW Database}, \href{https://aflow.org}{https://aflow.org}. LiAgC$_{2$, ICSD entry 410868.
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=AB2C_hP4_187_a_g_d --params=$a,c/a,z_{3}$