Bi1Se1
MatHub2d-1732-Bi1Se1
| Property |
Value |
| Space group |
(123, 'P4/mmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-7.135 |
| Free energy / atom (eV) |
-3.568 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.096 | 4.096 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.105 | 4.105 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-3.443 eV |
| Vacuum level |
1.329 eV |
| VBM |
-3.445 eV |
| CBM |
-3.436 eV |
| Work function |
4.772 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-3.443 eV |
| Vacuum level |
1.329 eV |
| VBM |
-3.445 eV |
| CBM |
-3.436 eV |
| Work function |
4.772 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
39.100 |
36.720 |
0.000 |
| yy |
36.720 |
39.100 |
0.000 |
| xy |
0.000 |
0.000 |
18.629 |
| Phonon mode at Γ point (THz) |
| -1.168 |
| -0.960 |
| -0.960 |
| 0.025 |
| 0.029 |
| 0.029 |
| Property |
Value |
| from where |
c2db-1483 |
