Ag1Cl2
MatHub2d-6-Ag1Cl2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-5.123 |
| Free energy / atom (eV) |
-1.708 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.667 | 3.667 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.667 | 3.667 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.693 eV |
| Vacuum level |
1.951 eV |
| VBM |
-5.693 eV |
| CBM |
-5.692 eV |
| Work function |
7.644 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.693 eV |
| Vacuum level |
1.951 eV |
| VBM |
-5.693 eV |
| CBM |
-5.692 eV |
| Work function |
7.644 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
22.478 |
14.053 |
-0.000 |
| yy |
14.053 |
22.478 |
0.000 |
| xy |
-0.000 |
0.000 |
4.213 |
| Phonon mode at Γ point (THz) |
| -4.395 |
| -4.395 |
| -0.006 |
| 0.003 |
| 0.003 |
| 1.291 |
| 1.291 |
| 5.560 |
| 6.224 |
| Property |
Value |
| from where |
c2db-966 |
