Ni2Se6
MatHub2d-1634-Ni2Se6
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-26.677 |
| Free energy / atom (eV) |
-3.335 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.076 | 3.405 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.000 | 3.368 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.080 eV |
| Vacuum level |
3.111 eV |
| VBM |
-2.081 eV |
| CBM |
-2.080 eV |
| Work function |
5.191 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.080 eV |
| Vacuum level |
3.111 eV |
| VBM |
-2.081 eV |
| CBM |
-2.080 eV |
| Work function |
5.191 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
77.169 |
14.546 |
0.000 |
| yy |
14.546 |
65.876 |
0.000 |
| xy |
0.000 |
0.000 |
19.680 |
| Phonon mode at Γ point (THz) |
| -0.103 |
| -0.069 |
| -0.035 |
| 1.075 |
| 1.470 |
| 1.662 |
| 1.729 |
| 2.046 |
| 2.496 |
| 2.596 |
| 2.775 |
| 4.320 |
| 4.462 |
| 4.590 |
| 4.879 |
| 5.194 |
| 5.646 |
| 5.687 |
| 7.275 |
| 7.408 |
| 7.890 |
| 7.901 |
| 7.938 |
| 8.004 |
| Property |
Value |
| from where |
c2db-1764 |
