Ag1I2
MatHub2d-9-Ag1I2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-4.102 |
| Free energy / atom (eV) |
-1.367 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.001 | 4.001 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.871 | 3.871 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-3.373 eV |
| Vacuum level |
2.520 eV |
| VBM |
-3.378 eV |
| CBM |
-3.373 eV |
| Work function |
5.893 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-3.373 eV |
| Vacuum level |
2.520 eV |
| VBM |
-3.378 eV |
| CBM |
-3.373 eV |
| Work function |
5.893 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
6.693 |
15.157 |
0.000 |
| yy |
15.157 |
6.693 |
-0.000 |
| xy |
0.000 |
-0.000 |
-4.232 |
| Phonon mode at Γ point (THz) |
| -0.624 |
| -0.624 |
| -0.022 |
| -0.022 |
| -0.002 |
| 0.803 |
| 0.803 |
| 2.357 |
| 2.613 |
| Property |
Value |
| from where |
c2db-967 |
