Br2Cr1
MatHub2d-140-Br2Cr1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-11.330 |
| Free energy / atom (eV) |
-3.777 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.841 | 3.841 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.801 | 3.801 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.916 eV |
| Vacuum level |
1.714 eV |
| VBM |
-1.917 eV |
| CBM |
-1.914 eV |
| Work function |
3.630 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.916 eV |
| Vacuum level |
1.714 eV |
| VBM |
-1.917 eV |
| CBM |
-1.914 eV |
| Work function |
3.630 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
25.651 |
8.826 |
-0.000 |
| yy |
8.826 |
25.651 |
-0.000 |
| xy |
-0.000 |
-0.000 |
8.413 |
| Phonon mode at Γ point (THz) |
| -0.009 |
| -0.001 |
| -0.001 |
| 2.791 |
| 2.791 |
| 3.944 |
| 5.305 |
| 5.305 |
| 5.489 |
| Property |
Value |
| from where |
c2db-865 |
