Br6Y2
MatHub2d-261-Br6Y2
| Property | Value |
|---|---|
| Space group | (191, 'P6/mmm') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 3.49 |
| Free energy (eV) | -37.725 |
| Free energy / atom (eV) | -4.716 |
| a, b, c (Å): | 7.564 | 7.564 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 7.564 | 7.564 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Br6Y2
Br6Y2
| Property | Value |
|---|---|
| Band gap | 3.49 eV |
| E-fermi | -5.678 eV |
| VBM | -5.928 eV |
| CBM | -2.438 eV |
| Free energy (eV) | -37.980 |
| Free energy / atom (eV) | -4.748 |
Br6Y2
| Property | Value |
|---|---|
| Band gap | 3.49 eV |
| E-fermi | -5.610 eV |
| Vacuum level | 1.239 eV |
| VBM | -5.931 eV |
| CBM | -2.443 eV |
| Work function | 6.849 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 22.545 | 10.674 | 0.000 |
| yy | 10.674 | 22.545 | -0.000 |
| xy | 0.000 | -0.000 | 5.935 |
| Phonon mode at Γ point (THz) |
|---|
| -0.963 |
| -0.004 |
| -0.004 |
| -0.002 |
| 0.355 |
| 1.017 |
| 1.017 |
| 2.084 |
| 2.395 |
| 2.395 |
| 3.052 |
| 3.052 |
| 3.313 |
| 3.313 |
| 3.562 |
| 3.562 |
| 4.567 |
| 4.949 |
| 4.949 |
| 5.026 |
| 5.084 |
| 5.972 |
| 5.972 |
| 7.375 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1341 |