Ag1P2S6Sc1
MatHub2d-11-Ag1P2S6Sc1
| Property | Value |
|---|---|
| Space group | (149, 'P312') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 2.41 |
| Free energy (eV) | -48.478 |
| Free energy / atom (eV) | -4.848 |
| a, b, c (Å): | 6.187 | 6.187 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 6.249 | 6.249 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Ag1P2S6Sc1
Ag1P2S6Sc1
| Property | Value |
|---|---|
| Band gap | 2.41 eV |
| E-fermi | -3.970 eV |
| Vacuum level | 2.040 eV |
| VBM | -4.368 eV |
| CBM | -1.955 eV |
| Work function | 6.010 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 48.991 | 20.632 | 0.000 |
| yy | 20.632 | 48.991 | -0.000 |
| xy | 0.000 | -0.000 | 14.179 |
| Phonon mode at Γ point (THz) |
|---|
| -0.036 |
| -0.009 |
| -0.009 |
| 0.607 |
| 1.052 |
| 1.052 |
| 3.059 |
| 3.059 |
| 3.413 |
| 4.674 |
| 5.014 |
| 5.014 |
| 5.144 |
| 5.144 |
| 5.517 |
| 6.438 |
| 6.438 |
| 6.942 |
| 7.205 |
| 7.205 |
| 7.812 |
| 7.812 |
| 10.067 |
| 10.844 |
| 12.874 |
| 16.094 |
| 16.094 |
| 16.208 |
| 16.208 |
| 16.457 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | JVASP-6370 |