Br2Cr1
MatHub2d-141-Br2Cr1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-12.513 |
| Free energy / atom (eV) |
-4.171 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.693 | 3.693 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.747 | 3.747 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.699 eV |
| Vacuum level |
1.701 eV |
| VBM |
-3.699 eV |
| CBM |
-3.699 eV |
| Work function |
5.400 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.699 eV |
| Vacuum level |
1.701 eV |
| VBM |
-3.699 eV |
| CBM |
-3.699 eV |
| Work function |
5.400 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
27.544 |
15.059 |
-0.000 |
| yy |
15.059 |
27.544 |
-0.000 |
| xy |
-0.000 |
-0.000 |
6.242 |
| Phonon mode at Γ point (THz) |
| -3.318 |
| -3.318 |
| -2.544 |
| -1.103 |
| -1.103 |
| 0.014 |
| 0.029 |
| 0.029 |
| 3.990 |
| Property |
Value |
| from where |
c2db-989 |
