Ag1In1P2S6
MatHub2d-10-Ag1In1P2S6
| Property |
Value |
| Space group |
(149, 'P312') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
1.64 |
| Free energy (eV) |
-42.511 |
| Free energy / atom (eV) |
-4.251 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.222 | 6.222 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.245 | 6.245 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
1.64 eV |
| E-fermi |
-3.661 eV |
| Vacuum level |
2.128 eV |
| VBM |
-3.944 eV |
| CBM |
-2.299 eV |
| Work function |
5.789 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
1.64 eV |
| E-fermi |
-3.661 eV |
| Vacuum level |
2.128 eV |
| VBM |
-3.944 eV |
| CBM |
-2.299 eV |
| Work function |
5.789 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
53.926 |
21.347 |
0.000 |
| yy |
21.347 |
53.926 |
0.000 |
| xy |
0.000 |
0.000 |
16.290 |
| Phonon mode at Γ point (THz) |
| -0.046 |
| -0.008 |
| -0.008 |
| 0.320 |
| 1.444 |
| 1.444 |
| 2.203 |
| 2.203 |
| 3.183 |
| 3.674 |
| 3.674 |
| 4.734 |
| 4.790 |
| 4.897 |
| 4.897 |
| 6.038 |
| 6.038 |
| 6.985 |
| 7.253 |
| 7.253 |
| 7.784 |
| 7.784 |
| 9.077 |
| 10.571 |
| 12.902 |
| 15.861 |
| 15.861 |
| 15.881 |
| 15.945 |
| 15.945 |
