Ba4O20Si8

MatHub3d-13773-Ba4O20Si8

Basic properties

Property Value
Space group (62, "'Pnma'")
Magnetic False
Band gap (PBE) (eV) 4.74
Total energy (eV) -243.731
Total energy / atom (eV) -7.617

Lattice Parameters(from the source)

a, b, c (Å): 13.510 7.690 4.630
α, β, γ(°): 90.0 90.0 90.0

Lattice Parameters(computed)

a, b, c (Å): 13.720 7.800 4.710
α, β, γ(°): 90.0 90.0 90.0

Deformation Potential

n_type (eV): -0.812
p_type (eV): 4.463

Energy and volume

Ba4O20Si8
.
Property Value
Bulk-modulus 128.968 GPa

Density of States (DOS)







Electronic band structure (PBE)

Ba4O20Si8
  
Property Value
Band gap 4.74 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 -11.50328
Eband_CBM -1.95767

Data source

Property Value
Source icsd-10162-Ba4O20Si8