O20Se8

MatHub3d-69734-O20Se8

Basic properties

Property Value
Space group (14, "'P2_1/c'")
Magnetic False
Band gap (PBE) (eV) 2.89
Total energy (eV) -141.634
Total energy / atom (eV) -5.058

Lattice Parameters(from the source)

a, b, c (Å): 4.590 6.970 13.890
α, β, γ(°): 90.0 92.0 90.0

Lattice Parameters(computed)

a, b, c (Å): 4.950 7.080 14.010
α, β, γ(°): 90.0 91.0 90.0

Deformation Potential

n_type (eV): -15.533
p_type (eV): -9.755

Energy and volume

O20Se8
.
Property Value
Bulk-modulus 94.748 GPa

Density of States (DOS)







Electronic band structure (PBE)

O20Se8
  
Property Value
Band gap 2.89 eV
Band degeneracy(CBM) 4.00
Band degeneracy(VBM) 2.00

Electric transport properties

n-type Seebeck coefficient (700K)



p-type Seebeck coefficient (700K)
n-type conductivity (700K)



p-type conductivity (700K)
n-type power factor (700K)



p-type power factor (700K)

Bonding information







Eband_VBM 20.2634
Eband_CBM -9.96574

Data source

Property Value
Source icsd-10471-O20Se8