Br6Sm2
MatHub2d-1292-Br6Sm2
| Property | Value |
|---|---|
| Space group | (59, 'Pmmn') |
| Crystal system | rectangular |
| Magnetic | No |
| Band gap (PBE) (eV) | 3.04 |
| Free energy (eV) | -34.281 |
| Free energy / atom (eV) | -4.285 |
| a, b, c (Å): | 4.016 | 9.135 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| a, b, c (Å): | 4.047 | 9.232 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Br6Sm2
Br6Sm2
| Property | Value |
|---|---|
| Band gap | 2.95 eV |
| E-fermi | -4.773 eV |
| VBM | -5.149 eV |
| CBM | -2.198 eV |
| Free energy (eV) | -35.034 |
| Free energy / atom (eV) | -4.379 |
Br6Sm2
| Property | Value |
|---|---|
| Band gap | 3.04 eV |
| E-fermi | -4.841 eV |
| Vacuum level | 1.611 eV |
| VBM | -5.209 eV |
| CBM | -2.174 eV |
| Work function | 6.452 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 41.133 | 14.446 | -0.000 |
| yy | 14.446 | 33.767 | -0.000 |
| xy | -0.000 | -0.000 | 11.998 |
| Phonon mode at Γ point (THz) |
|---|
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | JVASP-13598 |