Ag1I2
MatHub2d-8-Ag1I2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-4.248 |
| Free energy / atom (eV) |
-1.416 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.191 | 4.191 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.025 | 4.025 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.876 eV |
| Vacuum level |
2.100 eV |
| VBM |
-3.877 eV |
| CBM |
-3.876 eV |
| Work function |
5.976 eV |
| Direct gap |
Yes |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.876 eV |
| Vacuum level |
2.100 eV |
| VBM |
-3.877 eV |
| CBM |
-3.876 eV |
| Work function |
5.976 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
10.343 |
13.750 |
0.000 |
| yy |
13.750 |
10.343 |
0.000 |
| xy |
0.000 |
0.000 |
-1.703 |
| Phonon mode at Γ point (THz) |
| -0.351 |
| -0.351 |
| -0.007 |
| -0.002 |
| -0.002 |
| 2.457 |
| 2.819 |
| 2.819 |
| 3.099 |
| Property |
Value |
| from where |
c2db-841 |
