Cl2In1
MatHub2d-414-Cl2In1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-8.567 |
| Free energy / atom (eV) |
-2.856 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.231 | 4.231 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.240 | 4.240 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.856 eV |
| Vacuum level |
1.463 eV |
| VBM |
-3.856 eV |
| CBM |
-3.855 eV |
| Work function |
5.318 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.856 eV |
| Vacuum level |
1.463 eV |
| VBM |
-3.856 eV |
| CBM |
-3.855 eV |
| Work function |
5.318 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
9.992 |
11.740 |
0.000 |
| yy |
11.740 |
9.992 |
-0.000 |
| xy |
0.000 |
-0.000 |
-0.874 |
| Phonon mode at Γ point (THz) |
| -0.035 |
| -0.035 |
| -0.004 |
| 2.520 |
| 2.520 |
| 2.735 |
| 2.735 |
| 4.799 |
| 5.298 |
| Property |
Value |
| from where |
c2db-888 |
