Bi1O2

MatHub2d-106-Bi1O2

Basic properties

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

Electronic band structure (PBE)

Bi1O2
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

Density of States (DOS)

Bi1O2



Vacuum potential

Bi1O2
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

Elastic constant

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

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-14459