Br6Ta2
MatHub2d-251-Br6Ta2
| Property | Value |
|---|---|
| Space group | (162, 'P-31m') |
| Crystal system | hexagonal |
| Magnetic | Yes |
| Band gap (PBE) (eV) | 0.17 |
| Free energy (eV) | -35.769 |
| Free energy / atom (eV) | -4.471 |
| a, b, c (Å): | 6.160 | 6.160 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 6.616 | 6.616 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Br6Ta2
Br6Ta2
| Property | Value |
|---|---|
| Band gap | 0.17 eV |
| E-fermi | -2.877 eV |
| Vacuum level | 1.501 eV |
| VBM | -2.972 eV |
| CBM | -2.801 eV |
| Work function | 4.379 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 13.919 | 0.694 | 0.000 |
| yy | 0.694 | 13.919 | 0.000 |
| xy | 0.000 | 0.000 | 6.612 |
| Phonon mode at Γ point (THz) |
|---|
| -3.039 |
| -3.039 |
| -0.003 |
| -0.003 |
| -0.001 |
| 1.683 |
| 1.683 |
| 2.081 |
| 2.310 |
| 2.515 |
| 2.515 |
| 2.549 |
| 3.932 |
| 3.932 |
| 4.365 |
| 4.566 |
| 4.566 |
| 4.716 |
| 4.755 |
| 4.755 |
| 5.044 |
| 5.068 |
| 5.068 |
| 5.882 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1188 |