Nb2S2
MatHub2d-1822-Nb2S2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-27.273 |
| Free energy / atom (eV) |
-6.818 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.890 | 3.890 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.934 | 3.934 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.970 eV |
| Vacuum level |
1.942 eV |
| VBM |
-2.972 eV |
| CBM |
-2.969 eV |
| Work function |
4.912 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.970 eV |
| Vacuum level |
1.942 eV |
| VBM |
-2.972 eV |
| CBM |
-2.969 eV |
| Work function |
4.912 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-35.892 |
128.686 |
0.000 |
| yy |
128.686 |
-35.892 |
0.000 |
| xy |
0.000 |
0.000 |
44.001 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.001 |
| -0.001 |
| 1.876 |
| 5.918 |
| 5.918 |
| 7.641 |
| 7.641 |
| 8.855 |
| 8.947 |
| 8.976 |
| 8.976 |
| Property |
Value |
| from where |
c2db-776 |
