Cl6Ni2
MatHub2d-492-Cl6Ni2
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-19.421 |
| Free energy / atom (eV) |
-2.428 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.384 | 6.384 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.222 | 6.222 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.940 eV |
| Vacuum level |
1.444 eV |
| VBM |
-5.941 eV |
| CBM |
-5.939 eV |
| Work function |
7.383 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.940 eV |
| Vacuum level |
1.444 eV |
| VBM |
-5.941 eV |
| CBM |
-5.939 eV |
| Work function |
7.383 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
28.507 |
18.069 |
0.000 |
| yy |
18.069 |
28.507 |
-0.000 |
| xy |
0.000 |
-0.000 |
5.219 |
| Phonon mode at Γ point (THz) |
| -3.002 |
| -2.758 |
| -2.758 |
| -2.238 |
| -0.013 |
| 0.007 |
| 0.007 |
| 1.148 |
| 1.820 |
| 1.820 |
| 2.726 |
| 2.726 |
| 3.359 |
| 3.359 |
| 4.525 |
| 4.525 |
| 4.900 |
| 4.900 |
| 4.908 |
| 4.908 |
| 6.209 |
| 6.537 |
| 7.301 |
| 7.794 |
| Property |
Value |
| from where |
c2db-1286 |
