Pt2S2
MatHub2d-1861-Pt2S2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-16.105 |
| Free energy / atom (eV) |
-4.026 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.550 | 4.550 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.515 | 4.515 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.637 eV |
| Vacuum level |
1.427 eV |
| VBM |
-3.637 eV |
| CBM |
-3.635 eV |
| Work function |
5.064 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.637 eV |
| Vacuum level |
1.427 eV |
| VBM |
-3.637 eV |
| CBM |
-3.635 eV |
| Work function |
5.064 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
90.567 |
66.697 |
0.000 |
| yy |
66.697 |
90.567 |
0.000 |
| xy |
0.000 |
0.000 |
-6.174 |
| Phonon mode at Γ point (THz) |
| -4.270 |
| -4.270 |
| -0.002 |
| -0.002 |
| -0.001 |
| 1.943 |
| 5.965 |
| 5.965 |
| 6.291 |
| 8.143 |
| 8.143 |
| 8.908 |
| Property |
Value |
| from where |
c2db-794 |
