Cl2Ga1
MatHub2d-405-Cl2Ga1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-8.687 |
| Free energy / atom (eV) |
-2.896 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.848 | 3.848 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.835 | 3.835 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.787 eV |
| Vacuum level |
1.577 eV |
| VBM |
-3.788 eV |
| CBM |
-3.785 eV |
| Work function |
5.364 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.787 eV |
| Vacuum level |
1.577 eV |
| VBM |
-3.788 eV |
| CBM |
-3.785 eV |
| Work function |
5.364 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
10.301 |
11.838 |
-0.000 |
| yy |
11.838 |
10.301 |
0.000 |
| xy |
-0.000 |
0.000 |
-0.768 |
| Phonon mode at Γ point (THz) |
| -0.010 |
| -0.010 |
| -0.009 |
| 2.403 |
| 2.403 |
| 3.441 |
| 3.441 |
| 5.484 |
| 7.127 |
| Property |
Value |
| from where |
c2db-875 |
