Br2Co1
MatHub2d-139-Br2Co1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-8.233 |
| Free energy / atom (eV) |
-2.744 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.576 | 3.576 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.606 | 3.606 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.350 eV |
| Vacuum level |
1.962 eV |
| VBM |
-4.350 eV |
| CBM |
-4.348 eV |
| Work function |
6.312 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.350 eV |
| Vacuum level |
1.962 eV |
| VBM |
-4.350 eV |
| CBM |
-4.348 eV |
| Work function |
6.312 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
35.213 |
17.285 |
0.000 |
| yy |
17.285 |
35.213 |
0.000 |
| xy |
0.000 |
0.000 |
8.964 |
| Phonon mode at Γ point (THz) |
| -4.124 |
| -4.124 |
| -1.583 |
| -1.583 |
| -0.010 |
| 0.002 |
| 0.002 |
| 1.580 |
| 4.327 |
| Property |
Value |
| from where |
c2db-986 |
