S2V1
MatHub2d-1032-S2V1
| Property | Value |
|---|---|
| Space group | (187, 'P-6m2') |
| Crystal system | hexagonal |
| Magnetic | Yes |
| Band gap (PBE) (eV) | 0.58 |
| Free energy (eV) | -17.227 |
| Free energy / atom (eV) | -5.742 |
| a, b, c (Å): | 3.186 | 3.186 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.209 | 3.209 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
S2V1
| Property | Value |
|---|---|
| Band gap | 0.57 eV |
| E-fermi | -3.536 eV |
| VBM | -3.869 eV |
| CBM | -3.295 eV |
| Free energy (eV) | -17.230 |
| Free energy / atom (eV) | -5.743 |
S2V1
| Property | Value |
|---|---|
| Band gap | 0.58 eV |
| E-fermi | -3.579 eV |
| Vacuum level | 2.259 eV |
| VBM | -3.844 eV |
| CBM | -3.266 eV |
| Work function | 5.837 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 96.031 | 28.620 | 0.000 |
| yy | 28.620 | 96.031 | 0.000 |
| xy | 0.000 | 0.000 | 33.706 |
| Phonon mode at Γ point (THz) |
|---|
| -0.008 |
| -0.006 |
| -0.006 |
| 5.613 |
| 5.613 |
| 10.111 |
| 10.111 |
| 10.662 |
| 11.620 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-653 |