B4C4H20N8S4

MatHub3d-9263-B4C4H20N8S4

Basic properties

Property Value
Space group (62, "'Pnma'")
Magnetic False
Band gap (PBE) (eV) 3.96
Total energy (eV) -224.097
Total energy / atom (eV) -5.602

Lattice Parameters(from the source)

a, b, c (Å): 9.250 6.780 7.150
α, β, γ(°): 90.0 90.0 90.0

Lattice Parameters(computed)

a, b, c (Å): 9.350 7.040 7.300
α, β, γ(°): 90.0 90.0 90.0

Deformation Potential

n_type (eV): -6.480
p_type (eV): -5.124

Energy and volume

B4C4H20N8S4
.
Property Value
Bulk-modulus 87.517 GPa

Density of States (DOS)







Electronic band structure (PBE)

B4C4H20N8S4
  
Property Value
Band gap 3.96 eV
Band degeneracy(CBM) 1.00
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 10.56477
Eband_CBM -18.49478

Data source

Property Value
Source icsd-10176-B4C4H20N8S4