Br2Cu1
MatHub2d-142-Br2Cu1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-6.426 |
| Free energy / atom (eV) |
-2.142 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.721 | 3.721 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.713 | 3.713 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.725 eV |
| Vacuum level |
1.819 eV |
| VBM |
-4.725 eV |
| CBM |
-4.725 eV |
| Work function |
6.544 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.725 eV |
| Vacuum level |
1.819 eV |
| VBM |
-4.725 eV |
| CBM |
-4.725 eV |
| Work function |
6.544 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-106.769 |
151.225 |
-0.000 |
| yy |
151.225 |
-106.769 |
0.000 |
| xy |
-0.000 |
0.000 |
-128.997 |
| Phonon mode at Γ point (THz) |
| -0.017 |
| -0.017 |
| -0.003 |
| 0.497 |
| 0.497 |
| 4.184 |
| 4.184 |
| 4.245 |
| 4.654 |
| Property |
Value |
| from where |
c2db-868 |
