Br2Ga1
MatHub2d-146-Br2Ga1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-7.770 |
| Free energy / atom (eV) |
-2.590 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.955 | 3.955 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.927 | 3.927 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.612 eV |
| Vacuum level |
1.485 eV |
| VBM |
-3.616 eV |
| CBM |
-3.610 eV |
| Work function |
5.097 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.612 eV |
| Vacuum level |
1.485 eV |
| VBM |
-3.616 eV |
| CBM |
-3.610 eV |
| Work function |
5.097 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
13.736 |
7.058 |
-0.000 |
| yy |
7.058 |
13.736 |
-0.000 |
| xy |
-0.000 |
-0.000 |
3.339 |
| Phonon mode at Γ point (THz) |
| -0.016 |
| -0.016 |
| 0.001 |
| 2.414 |
| 2.414 |
| 2.444 |
| 2.444 |
| 3.499 |
| 6.220 |
| Property |
Value |
| from where |
c2db-874 |
