Ag1Cl2
MatHub2d-5-Ag1Cl2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-5.400 |
| Free energy / atom (eV) |
-1.800 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.872 | 3.872 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.814 | 3.814 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.732 eV |
| Vacuum level |
1.990 eV |
| VBM |
-5.733 eV |
| CBM |
-5.732 eV |
| Work function |
7.723 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.732 eV |
| Vacuum level |
1.990 eV |
| VBM |
-5.733 eV |
| CBM |
-5.732 eV |
| Work function |
7.723 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
10.348 |
15.714 |
-0.000 |
| yy |
15.714 |
10.348 |
-0.000 |
| xy |
-0.000 |
-0.000 |
-2.683 |
| Phonon mode at Γ point (THz) |
| -3.158 |
| -3.158 |
| -0.006 |
| -0.005 |
| -0.005 |
| 4.903 |
| 4.903 |
| 5.092 |
| 5.456 |
| Property |
Value |
| from where |
c2db-1818 |
