O6V2

MatHub2d-1651-O6V2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 1.78
Free energy (eV) -55.909
Free energy / atom (eV) -6.989

Lattice Parameters (basic)

a, b, c (Å): 2.751 3.904 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 2.966 3.889 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

O6V2
Property Value
Band gap 1.78 eV
E-fermi -4.311 eV
Vacuum level 2.799 eV
VBM -4.793 eV
CBM -3.016 eV
Work function 7.111 eV
Direct gap No

Density of States (DOS)

O6V2



Electronic band structure with SOC (PBE+SOC)

O6V2
Property Value
Band gap 1.77 eV
E-fermi -4.401 eV
VBM -4.808 eV
CBM -3.035 eV
Free energy (eV) -55.926
Free energy / atom (eV) -6.991

Vacuum potential

O6V2
Property Value
Band gap 1.78 eV
E-fermi -4.311 eV
Vacuum level 2.799 eV
VBM -4.793 eV
CBM -3.016 eV
Work function 7.111 eV

Elastic constant

Cij (N/m) xx yy xy
xx 87.931 22.946 0.000
yy 22.946 149.400 0.000
xy 0.000 0.000 68.591
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1802