Sc2Te2
MatHub2d-1054-Sc2Te2
| Property | Value |
|---|---|
| Space group | (187, 'P-6m2') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 0.36 |
| Free energy (eV) | -18.696 |
| Free energy / atom (eV) | -4.674 |
| a, b, c (Å): | 4.079 | 4.079 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 4.098 | 4.098 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Sc2Te2
Sc2Te2
| Property | Value |
|---|---|
| Band gap | 0.35 eV |
| E-fermi | -2.001 eV |
| VBM | -2.179 eV |
| CBM | -1.827 eV |
| Free energy (eV) | -18.897 |
| Free energy / atom (eV) | -4.724 |
Sc2Te2
| Property | Value |
|---|---|
| Band gap | 0.36 eV |
| E-fermi | -2.021 eV |
| Vacuum level | 2.682 eV |
| VBM | -2.204 eV |
| CBM | -1.841 eV |
| Work function | 4.704 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 30.186 | 4.163 | 0.000 |
| yy | 4.163 | 30.186 | -0.000 |
| xy | 0.000 | -0.000 | 13.012 |
| Phonon mode at Γ point (THz) |
|---|
| -0.350 |
| -0.350 |
| -0.003 |
| -0.003 |
| -0.001 |
| 1.759 |
| 5.083 |
| 5.083 |
| 5.161 |
| 5.161 |
| 6.288 |
| 7.108 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1693 |