Br2Co1
MatHub2d-138-Br2Co1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-9.633 |
| Free energy / atom (eV) |
-3.211 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.732 | 3.732 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.799 | 3.799 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.045 eV |
| Vacuum level |
1.636 eV |
| VBM |
-5.280 eV |
| CBM |
-2.497 eV |
| Work function |
6.680 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
2.69 eV |
| E-fermi |
-4.972 eV |
| VBM |
-5.192 eV |
| CBM |
-2.505 eV |
| Free energy (eV) |
-9.696 |
| Free energy / atom (eV) |
-3.232 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.045 eV |
| Vacuum level |
1.636 eV |
| VBM |
-5.280 eV |
| CBM |
-2.497 eV |
| Work function |
6.680 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
15.810 |
27.852 |
-0.000 |
| yy |
27.852 |
15.810 |
0.000 |
| xy |
-0.000 |
0.000 |
-6.021 |
| Phonon mode at Γ point (THz) |
| -0.015 |
| -0.011 |
| -0.011 |
| 1.473 |
| 1.473 |
| 3.760 |
| 3.834 |
| 3.834 |
| 4.250 |
| Property |
Value |
| from where |
c2db-862 |
