Ag2Cl6Re1
MatHub2d-18-Ag2Cl6Re1
| Property |
Value |
| Space group |
(147, 'P-3') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-29.269 |
| Free energy / atom (eV) |
-3.252 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.621 | 6.621 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.779 | 6.779 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.344 eV |
| Vacuum level |
1.640 eV |
| VBM |
-5.594 eV |
| CBM |
-3.465 eV |
| Work function |
6.984 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.344 eV |
| Vacuum level |
1.640 eV |
| VBM |
-5.594 eV |
| CBM |
-3.465 eV |
| Work function |
6.984 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
21.382 |
13.269 |
0.000 |
| yy |
13.269 |
21.382 |
0.000 |
| xy |
0.000 |
0.000 |
4.056 |
| Phonon mode at Γ point (THz) |
| -0.006 |
| -0.006 |
| -0.005 |
| 0.423 |
| 1.304 |
| 1.425 |
| 1.425 |
| 2.255 |
| 2.255 |
| 2.516 |
| 2.516 |
| 2.636 |
| 3.442 |
| 3.442 |
| 4.813 |
| 5.094 |
| 5.204 |
| 5.204 |
| 5.319 |
| 5.319 |
| 5.450 |
| 7.221 |
| 7.221 |
| 7.534 |
| 7.534 |
| 8.122 |
| 8.923 |
| Property |
Value |
| from where |
JVASP-6211 |
