Br2Ni1
MatHub2d-170-Br2Ni1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-8.169 |
| Free energy / atom (eV) |
-2.723 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.699 | 3.699 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.705 | 3.705 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.880 eV |
| Vacuum level |
1.618 eV |
| VBM |
-5.126 eV |
| CBM |
-2.955 eV |
| Work function |
6.498 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
2.07 eV |
| E-fermi |
-4.745 eV |
| VBM |
-5.039 eV |
| CBM |
-2.966 eV |
| Free energy (eV) |
-8.235 |
| Free energy / atom (eV) |
-2.745 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.880 eV |
| Vacuum level |
1.618 eV |
| VBM |
-5.126 eV |
| CBM |
-2.955 eV |
| Work function |
6.498 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
16.568 |
30.118 |
-0.000 |
| yy |
30.118 |
16.568 |
-0.000 |
| xy |
-0.000 |
-0.000 |
-6.775 |
| Phonon mode at Γ point (THz) |
| -0.016 |
| -0.008 |
| -0.008 |
| 1.310 |
| 1.310 |
| 4.180 |
| 4.589 |
| 4.589 |
| 4.968 |
| Property |
Value |
| from where |
c2db-906 |
