Ag2I6
MatHub2d-19-Ag2I6
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-10.786 |
| Free energy / atom (eV) |
-1.348 |
Lattice Parameters (basic)
| a, b, c (Å): | 7.057 | 7.057 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.473 | 6.473 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.466 eV |
| Vacuum level |
2.332 eV |
| VBM |
-3.467 eV |
| CBM |
-3.466 eV |
| Work function |
5.799 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.466 eV |
| Vacuum level |
2.332 eV |
| VBM |
-3.467 eV |
| CBM |
-3.466 eV |
| Work function |
5.799 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
8.443 |
17.984 |
-0.000 |
| yy |
17.984 |
8.443 |
-0.000 |
| xy |
-0.000 |
-0.000 |
-4.771 |
| Phonon mode at Γ point (THz) |
| -0.621 |
| -0.009 |
| -0.009 |
| -0.008 |
| 0.775 |
| 0.775 |
| 1.063 |
| 1.063 |
| 1.324 |
| 1.324 |
| 1.671 |
| 1.737 |
| 1.737 |
| 1.755 |
| 1.755 |
| 1.766 |
| 1.903 |
| 2.451 |
| 2.451 |
| 2.590 |
| 2.669 |
| 2.669 |
| 2.686 |
| 2.943 |
| Property |
Value |
| from where |
c2db-1095 |
