Al2I2S2
MatHub2d-1124-Al2I2S2
| Property | Value |
|---|---|
| Space group | (59, 'Pmmn') |
| Crystal system | rectangular |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.76 |
| Free energy (eV) | -23.817 |
| Free energy / atom (eV) | -3.970 |
| a, b, c (Å): | 3.711 | 4.857 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| a, b, c (Å): | 3.705 | 4.848 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Al2I2S2
Al2I2S2
| Property | Value |
|---|---|
| Band gap | 1.66 eV |
| E-fermi | -2.862 eV |
| VBM | -3.155 eV |
| CBM | -1.495 eV |
| Free energy (eV) | -24.078 |
| Free energy / atom (eV) | -4.013 |
Al2I2S2
| Property | Value |
|---|---|
| Band gap | 1.76 eV |
| E-fermi | -2.959 eV |
| Vacuum level | 2.792 eV |
| VBM | -3.259 eV |
| CBM | -1.502 eV |
| Work function | 5.751 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 99.232 | 19.626 | 0.000 |
| yy | 19.626 | 58.375 | 0.000 |
| xy | 0.000 | 0.000 | 31.658 |
| Phonon mode at Γ point (THz) |
|---|
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-24 |