Ag2I6
MatHub2d-20-Ag2I6
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-10.805 |
| Free energy / atom (eV) |
-1.351 |
Lattice Parameters (basic)
| a, b, c (Å): | 7.207 | 7.207 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 7.078 | 7.078 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.654 eV |
| Vacuum level |
1.980 eV |
| VBM |
-3.654 eV |
| CBM |
-3.651 eV |
| Work function |
5.634 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.654 eV |
| Vacuum level |
1.980 eV |
| VBM |
-3.654 eV |
| CBM |
-3.651 eV |
| Work function |
5.634 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
2.555 |
22.780 |
-0.000 |
| yy |
22.780 |
2.555 |
0.000 |
| xy |
-0.000 |
0.000 |
-10.112 |
| Phonon mode at Γ point (THz) |
| -0.535 |
| -0.535 |
| -0.373 |
| -0.013 |
| -0.012 |
| -0.006 |
| 0.372 |
| 0.642 |
| 0.642 |
| 1.284 |
| 1.284 |
| 1.304 |
| 1.304 |
| 1.475 |
| 1.995 |
| 2.005 |
| 2.005 |
| 2.147 |
| 2.147 |
| 2.208 |
| 2.208 |
| 2.743 |
| 3.785 |
| 3.982 |
| Property |
Value |
| from where |
c2db-1217 |
