Pt2Se2
MatHub2d-1862-Pt2Se2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-14.392 |
| Free energy / atom (eV) |
-3.598 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.943 | 3.943 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.952 | 3.952 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.748 eV |
| Vacuum level |
1.751 eV |
| VBM |
-2.749 eV |
| CBM |
-2.747 eV |
| Work function |
4.498 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.748 eV |
| Vacuum level |
1.751 eV |
| VBM |
-2.749 eV |
| CBM |
-2.747 eV |
| Work function |
4.498 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
27.696 |
2.366 |
0.000 |
| yy |
2.366 |
27.696 |
0.000 |
| xy |
0.000 |
0.000 |
-13.351 |
| Phonon mode at Γ point (THz) |
| -2.421 |
| -1.118 |
| -1.118 |
| -0.003 |
| -0.003 |
| -0.001 |
| 3.558 |
| 3.558 |
| 4.178 |
| 4.178 |
| 4.728 |
| 5.974 |
| Property |
Value |
| from where |
c2db-795 |
