F4O4Xe2

MatHub3d-42870-F4O4Xe2

Basic properties

Property Value
Space group (63, "'Cmcm'")
Magnetic False
Band gap (PBE) (eV) 2.35
Total energy (eV) -21.799
Total energy / atom (eV) -2.180

Lattice Parameters(from the source)

a, b, c (Å): 6.440 6.290 8.310
α, β, γ(°): 90.0 90.0 90.0

Lattice Parameters(computed)

a, b, c (Å): 4.610 4.610 9.100
α, β, γ(°): 90.0 90.0 94.0

Deformation Potential

n_type (eV): -12.388
p_type (eV): -7.845

Energy and volume

F4O4Xe2
.
Property Value
Bulk-modulus 68.098 GPa

Density of States (DOS)







Electronic band structure (PBE)

F4O4Xe2
  
Property Value
Band gap 2.35 eV
Band degeneracy(CBM) 1.00
Band degeneracy(VBM) 4.00

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 53.38359
Eband_CBM 1.48793

Data source

Property Value
Source icsd-10203-F4O4Xe2