Al1Cl2
MatHub2d-24-Al1Cl2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-9.397 |
| Free energy / atom (eV) |
-3.132 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.600 | 3.600 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.569 | 3.569 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.920 eV |
| Vacuum level |
2.026 eV |
| VBM |
-2.921 eV |
| CBM |
-2.919 eV |
| Work function |
4.946 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.920 eV |
| Vacuum level |
2.026 eV |
| VBM |
-2.921 eV |
| CBM |
-2.919 eV |
| Work function |
4.946 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
7.520 |
10.040 |
0.000 |
| yy |
10.040 |
7.520 |
0.000 |
| xy |
0.000 |
0.000 |
-1.260 |
| Phonon mode at Γ point (THz) |
| -1.841 |
| -1.841 |
| -0.001 |
| 0.007 |
| 0.007 |
| 1.159 |
| 1.159 |
| 6.655 |
| 11.444 |
| Property |
Value |
| from where |
c2db-968 |
