Ag2Cl6
MatHub2d-16-Ag2Cl6
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-12.709 |
| Free energy / atom (eV) |
-1.589 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.815 | 6.815 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 7.263 | 7.263 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-6.245 eV |
| Vacuum level |
1.094 eV |
| VBM |
-6.417 eV |
| CBM |
-6.082 eV |
| Work function |
7.340 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-6.245 eV |
| Vacuum level |
1.094 eV |
| VBM |
-6.417 eV |
| CBM |
-6.082 eV |
| Work function |
7.340 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
8.912 |
5.746 |
-0.000 |
| yy |
5.746 |
8.912 |
0.000 |
| xy |
-0.000 |
0.000 |
1.583 |
| Phonon mode at Γ point (THz) |
| -4.664 |
| -4.664 |
| -2.075 |
| -0.006 |
| 0.010 |
| 0.010 |
| 0.926 |
| 0.926 |
| 1.023 |
| 1.023 |
| 1.414 |
| 2.053 |
| 2.914 |
| 2.914 |
| 3.187 |
| 3.187 |
| 3.840 |
| 3.840 |
| 4.643 |
| 5.595 |
| 5.895 |
| 6.058 |
| 6.058 |
| 6.674 |
| Property |
Value |
| from where |
c2db-1215 |
