Ag2Cl6
MatHub2d-17-Ag2Cl6
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-13.489 |
| Free energy / atom (eV) |
-1.686 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.476 | 6.476 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.436 | 6.436 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.938 eV |
| Vacuum level |
1.632 eV |
| VBM |
-6.170 eV |
| CBM |
-5.635 eV |
| Work function |
7.570 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.52 eV |
| E-fermi |
-5.882 eV |
| VBM |
-6.169 eV |
| CBM |
-5.646 eV |
| Free energy (eV) |
-13.561 |
| Free energy / atom (eV) |
-1.695 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.938 eV |
| Vacuum level |
1.632 eV |
| VBM |
-6.170 eV |
| CBM |
-5.635 eV |
| Work function |
7.570 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
8.420 |
8.701 |
0.000 |
| yy |
8.701 |
8.420 |
-0.000 |
| xy |
0.000 |
-0.000 |
-0.141 |
| Phonon mode at Γ point (THz) |
| -3.304 |
| -3.304 |
| -0.013 |
| -0.013 |
| -0.013 |
| 1.590 |
| 1.590 |
| 1.860 |
| 1.860 |
| 1.880 |
| 2.139 |
| 2.530 |
| 3.046 |
| 3.046 |
| 3.533 |
| 3.533 |
| 4.094 |
| 6.353 |
| 6.401 |
| 6.493 |
| 6.493 |
| 6.518 |
| 7.296 |
| 7.296 |
| Property |
Value |
| from where |
c2db-1092 |
