Pt2Se6
MatHub2d-1666-Pt2Se6
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-30.100 |
| Free energy / atom (eV) |
-3.763 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.103 | 3.716 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.100 | 3.680 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.053 eV |
| Vacuum level |
2.540 eV |
| VBM |
-2.054 eV |
| CBM |
-2.050 eV |
| Work function |
4.593 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.053 eV |
| Vacuum level |
2.540 eV |
| VBM |
-2.054 eV |
| CBM |
-2.050 eV |
| Work function |
4.593 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
35.627 |
11.961 |
0.000 |
| yy |
11.961 |
80.657 |
0.000 |
| xy |
0.000 |
0.000 |
5.628 |
| Phonon mode at Γ point (THz) |
| -0.008 |
| -0.002 |
| 0.001 |
| 0.515 |
| 0.532 |
| 0.808 |
| 1.115 |
| 1.628 |
| 1.940 |
| 2.201 |
| 3.787 |
| 3.952 |
| 4.864 |
| 4.955 |
| 5.209 |
| 5.215 |
| 5.221 |
| 5.733 |
| 6.435 |
| 6.498 |
| 6.647 |
| 6.663 |
| 7.685 |
| 7.692 |
| Property |
Value |
| from where |
c2db-1777 |
