Se1Si1
MatHub2d-1890-Se1Si1
| Property |
Value |
| Space group |
(123, 'P4/mmm') |
| Crystal system |
square |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-7.967 |
| Free energy / atom (eV) |
-3.984 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.647 | 3.647 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.666 | 3.666 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.481 eV |
| Vacuum level |
1.945 eV |
| VBM |
-3.483 eV |
| CBM |
-3.477 eV |
| Work function |
5.426 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.481 eV |
| Vacuum level |
1.945 eV |
| VBM |
-3.483 eV |
| CBM |
-3.477 eV |
| Work function |
5.426 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
29.373 |
29.257 |
0.000 |
| yy |
29.257 |
29.373 |
0.000 |
| xy |
0.000 |
0.000 |
13.061 |
| Phonon mode at Γ point (THz) |
| -4.511 |
| -4.511 |
| -3.371 |
| 0.001 |
| 0.001 |
| 0.007 |
| Property |
Value |
| from where |
c2db-1510 |
