Br6Nb2
MatHub2d-231-Br6Nb2
| Property | Value |
|---|---|
| Space group | (162, 'P-31m') |
| Crystal system | hexagonal |
| Magnetic | Yes |
| Band gap (PBE) (eV) | 0.62 |
| Free energy (eV) | -33.942 |
| Free energy / atom (eV) | -4.243 |
| a, b, c (Å): | 6.204 | 6.204 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 6.652 | 6.652 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Br6Nb2
Br6Nb2
| Property | Value |
|---|---|
| Band gap | 0.62 eV |
| E-fermi | -3.220 eV |
| Vacuum level | 1.609 eV |
| VBM | -3.618 eV |
| CBM | -2.994 eV |
| Work function | 4.830 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 11.620 | -1.698 | -0.000 |
| yy | -1.698 | 11.620 | 0.000 |
| xy | -0.000 | 0.000 | 6.659 |
| Phonon mode at Γ point (THz) |
|---|
| -3.854 |
| -3.854 |
| -0.004 |
| -0.004 |
| 0.001 |
| 1.595 |
| 1.595 |
| 1.979 |
| 2.418 |
| 2.418 |
| 2.420 |
| 2.681 |
| 3.691 |
| 3.691 |
| 4.388 |
| 4.388 |
| 4.488 |
| 4.568 |
| 4.838 |
| 5.163 |
| 5.163 |
| 5.262 |
| 5.262 |
| 6.972 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1158 |