Al1Cl2
MatHub2d-23-Al1Cl2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-9.783 |
| Free energy / atom (eV) |
-3.261 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.833 | 3.833 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.842 | 3.842 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.532 eV |
| Vacuum level |
1.936 eV |
| VBM |
-2.532 eV |
| CBM |
-2.530 eV |
| Work function |
4.467 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.532 eV |
| Vacuum level |
1.936 eV |
| VBM |
-2.532 eV |
| CBM |
-2.530 eV |
| Work function |
4.467 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
14.793 |
17.131 |
-0.000 |
| yy |
17.131 |
14.793 |
0.000 |
| xy |
-0.000 |
0.000 |
-1.169 |
| Phonon mode at Γ point (THz) |
| -1.402 |
| -1.402 |
| -0.001 |
| 0.017 |
| 0.017 |
| 2.903 |
| 2.903 |
| 5.307 |
| 8.850 |
| Property |
Value |
| from where |
c2db-844 |
