Cl2In1
MatHub2d-415-Cl2In1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-8.273 |
| Free energy / atom (eV) |
-2.758 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.985 | 3.985 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.968 | 3.968 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.020 eV |
| Vacuum level |
1.786 eV |
| VBM |
-4.023 eV |
| CBM |
-4.019 eV |
| Work function |
5.806 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.020 eV |
| Vacuum level |
1.786 eV |
| VBM |
-4.023 eV |
| CBM |
-4.019 eV |
| Work function |
5.806 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
17.704 |
14.642 |
-0.000 |
| yy |
14.642 |
17.704 |
-0.000 |
| xy |
-0.000 |
-0.000 |
1.531 |
| Phonon mode at Γ point (THz) |
| -0.015 |
| -0.015 |
| -0.003 |
| 1.364 |
| 1.364 |
| 2.684 |
| 2.684 |
| 5.964 |
| 6.405 |
| Property |
Value |
| from where |
c2db-1009 |
