O6Pt2
MatHub2d-1646-O6Pt2
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-37.665 |
| Free energy / atom (eV) |
-4.708 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.956 | 3.079 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.938 | 3.058 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.772 eV |
| Vacuum level |
1.900 eV |
| VBM |
-6.080 eV |
| CBM |
-5.506 eV |
| Work function |
7.672 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.52 eV |
| E-fermi |
-5.779 eV |
| VBM |
-6.070 eV |
| CBM |
-5.549 eV |
| Free energy (eV) |
-38.601 |
| Free energy / atom (eV) |
-4.825 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.772 eV |
| Vacuum level |
1.900 eV |
| VBM |
-6.080 eV |
| CBM |
-5.506 eV |
| Work function |
7.672 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
41.094 |
8.146 |
0.000 |
| yy |
8.146 |
27.126 |
0.000 |
| xy |
0.000 |
0.000 |
-158.899 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-1774 |
