Ag1Br2
MatHub2d-3-Ag1Br2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-4.781 |
| Free energy / atom (eV) |
-1.594 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.991 | 3.991 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.972 | 3.972 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.248 eV |
| Vacuum level |
1.789 eV |
| VBM |
-5.249 eV |
| CBM |
-5.247 eV |
| Work function |
7.037 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.248 eV |
| Vacuum level |
1.789 eV |
| VBM |
-5.249 eV |
| CBM |
-5.247 eV |
| Work function |
7.037 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
10.774 |
13.741 |
0.000 |
| yy |
13.741 |
10.774 |
0.000 |
| xy |
0.000 |
0.000 |
-1.483 |
| Phonon mode at Γ point (THz) |
| -1.552 |
| -1.552 |
| -0.011 |
| -0.010 |
| -0.010 |
| 3.487 |
| 3.656 |
| 3.656 |
| 3.820 |
| Property |
Value |
| from where |
c2db-838 |
