Hf2S2
MatHub2d-1785-Hf2S2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-31.245 |
| Free energy / atom (eV) |
-7.811 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.325 | 4.325 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.321 | 4.321 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.504 eV |
| Vacuum level |
1.244 eV |
| VBM |
-2.506 eV |
| CBM |
-2.504 eV |
| Work function |
3.748 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.504 eV |
| Vacuum level |
1.244 eV |
| VBM |
-2.506 eV |
| CBM |
-2.504 eV |
| Work function |
3.748 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
18.647 |
61.740 |
0.000 |
| yy |
61.740 |
18.647 |
0.000 |
| xy |
0.000 |
0.000 |
21.153 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| 0.001 |
| 2.588 |
| 4.210 |
| 4.210 |
| 8.133 |
| 8.324 |
| 8.931 |
| 8.931 |
| 9.261 |
| 9.261 |
| Property |
Value |
| from where |
c2db-755 |
