Br2Cu1
MatHub2d-143-Br2Cu1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-6.027 |
| Free energy / atom (eV) |
-2.009 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.604 | 3.604 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.604 | 3.604 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.519 eV |
| Vacuum level |
1.938 eV |
| VBM |
-4.520 eV |
| CBM |
-4.517 eV |
| Work function |
6.457 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.519 eV |
| Vacuum level |
1.938 eV |
| VBM |
-4.520 eV |
| CBM |
-4.517 eV |
| Work function |
6.457 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
31.478 |
20.303 |
-0.000 |
| yy |
20.303 |
31.478 |
-0.000 |
| xy |
-0.000 |
-0.000 |
5.588 |
| Phonon mode at Γ point (THz) |
| -3.011 |
| -3.011 |
| -1.275 |
| -1.275 |
| -0.003 |
| 0.014 |
| 0.014 |
| 4.394 |
| 4.616 |
| Property |
Value |
| from where |
c2db-992 |
