Bi1O2
MatHub2d-106-Bi1O2
Property |
Value |
Space group |
(187, 'P-6m2') |
Crystal system |
hexagonal |
Magnetic |
Yes |
Band gap (PBE) (eV) |
0.42 |
Free energy (eV) |
-15.192 |
Free energy / atom (eV) |
-5.064 |
Lattice Parameters (basic)
a, b, c (Å): | 3.687 | 3.687 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
a, b, c (Å): | 3.695 | 3.695 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Property |
Value |
Band gap |
0.42 eV |
E-fermi |
-4.352 eV |
Vacuum level |
1.623 eV |
VBM |
-4.560 eV |
CBM |
-4.142 eV |
Work function |
5.975 eV |
Direct gap |
No |
Property |
Value |
Band gap |
0.42 eV |
E-fermi |
-4.352 eV |
Vacuum level |
1.623 eV |
VBM |
-4.560 eV |
CBM |
-4.142 eV |
Work function |
5.975 eV |
Cij (N/m) |
xx |
yy |
xy |
xx |
4.252 |
-0.164 |
0.000 |
yy |
-0.164 |
4.252 |
0.000 |
xy |
0.000 |
0.000 |
2.208 |
Phonon mode at Γ point (THz) |
-0.005 |
-0.003 |
-0.003 |
6.509 |
6.509 |
6.817 |
6.817 |
8.719 |
12.203 |
Property |
Value |
from where |
JVASP-14459 |