Cl2Ni1
MatHub2d-428-Cl2Ni1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-9.415 |
| Free energy / atom (eV) |
-3.138 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.502 | 3.502 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.504 | 3.504 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.542 eV |
| Vacuum level |
1.998 eV |
| VBM |
-5.812 eV |
| CBM |
-2.989 eV |
| Work function |
7.540 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
2.80 eV |
| E-fermi |
-5.544 eV |
| VBM |
-5.806 eV |
| CBM |
-3.002 eV |
| Free energy (eV) |
-9.430 |
| Free energy / atom (eV) |
-3.143 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.542 eV |
| Vacuum level |
1.998 eV |
| VBM |
-5.812 eV |
| CBM |
-2.989 eV |
| Work function |
7.540 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
13.112 |
37.657 |
0.000 |
| yy |
37.657 |
13.112 |
0.000 |
| xy |
0.000 |
0.000 |
-12.273 |
| Phonon mode at Γ point (THz) |
| -0.011 |
| -0.001 |
| -0.001 |
| 1.980 |
| 1.980 |
| 5.629 |
| 5.629 |
| 6.520 |
| 6.677 |
| Property |
Value |
| from where |
c2db-907 |
