Ag2Br6
MatHub2d-15-Ag2Br6
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-11.709 |
| Free energy / atom (eV) |
-1.464 |
Lattice Parameters (basic)
| a, b, c (Å): | 7.134 | 7.134 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.410 | 6.410 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.834 eV |
| Vacuum level |
1.588 eV |
| VBM |
-4.837 eV |
| CBM |
-4.834 eV |
| Work function |
6.423 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.834 eV |
| Vacuum level |
1.588 eV |
| VBM |
-4.837 eV |
| CBM |
-4.834 eV |
| Work function |
6.423 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-12.907 |
18.373 |
0.000 |
| yy |
18.373 |
-12.907 |
0.000 |
| xy |
0.000 |
0.000 |
-15.640 |
| Phonon mode at Γ point (THz) |
| -0.781 |
| -0.781 |
| -0.305 |
| -0.227 |
| -0.227 |
| -0.011 |
| 0.011 |
| 0.011 |
| 0.563 |
| 1.273 |
| 1.273 |
| 1.295 |
| 1.704 |
| 1.704 |
| 2.383 |
| 2.479 |
| 2.479 |
| 2.562 |
| 2.562 |
| 2.619 |
| 2.619 |
| 3.479 |
| 5.016 |
| 5.248 |
| Property |
Value |
| from where |
c2db-1213 |
