Pt1Te2
MatHub2d-980-Pt1Te2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-10.552 |
| Free energy / atom (eV) |
-3.517 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.899 | 3.899 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.913 | 3.913 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.601 eV |
| Vacuum level |
2.293 eV |
| VBM |
-1.601 eV |
| CBM |
-1.596 eV |
| Work function |
3.894 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.601 eV |
| Vacuum level |
2.293 eV |
| VBM |
-1.601 eV |
| CBM |
-1.596 eV |
| Work function |
3.894 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
32.823 |
10.718 |
-0.000 |
| yy |
10.718 |
32.823 |
0.000 |
| xy |
-0.000 |
0.000 |
11.053 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| 0.000 |
| 0.000 |
| 2.742 |
| 2.742 |
| 3.476 |
| 3.681 |
| 3.681 |
| 4.698 |
| Property |
Value |
| from where |
c2db-587 |
