Cr1S1Se1
MatHub2d-555-Cr1S1Se1
| Property | Value |
|---|---|
| Space group | (156, 'P3m1') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 0.80 |
| Free energy (eV) | -14.559 |
| Free energy / atom (eV) | -4.853 |
| a, b, c (Å): | 3.129 | 3.129 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.129 | 3.129 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cr1S1Se1
Cr1S1Se1
| Property | Value |
|---|---|
| Band gap | 0.80 eV |
| E-fermi | -2.877 eV |
| Vacuum level | 2.556 eV |
| VBM | -3.173 eV |
| CBM | -2.369 eV |
| Work function | 5.433 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 107.884 | 29.430 | -0.000 |
| yy | 29.430 | 107.884 | -0.000 |
| xy | -0.000 | -0.000 | 39.227 |
| Phonon mode at Γ point (THz) |
|---|
| -0.004 |
| -0.004 |
| -0.002 |
| 5.703 |
| 5.703 |
| 8.504 |
| 11.049 |
| 11.049 |
| 13.787 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1456 |