Br2F8K2

MatHub3d-17343-Br2F8K2

Basic properties

Property Value
Space group (140, "'I4/mcm'")
Magnetic False
Band gap (PBE) (eV) 3.15
Total energy (eV) -40.020
Total energy / atom (eV) -3.335

Lattice Parameters(from the source)

a, b, c (Å): 6.170 6.170 11.100
α, β, γ(°): 90.0 90.0 90.0

Lattice Parameters(computed)

a, b, c (Å): 7.210 7.210 7.210
α, β, γ(°): 128.0 128.0 77.0

Deformation Potential

n_type (eV): -4.775
p_type (eV): -0.640

Energy and volume

Br2F8K2
.
Property Value
Bulk-modulus 48.694 GPa

Density of States (DOS)







Electronic band structure (PBE)

Br2F8K2
  
Property Value
Band gap 3.15 eV
Band degeneracy(CBM) 1.00
Band degeneracy(VBM) 8.00

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 7.75057
Eband_CBM -7.1049

Data source

Property Value
Source icsd-10326-Br2F8K2