S8Sb2Tl6

MatHub3d-72967-S8Sb2Tl6

Basic properties

Property Value
Space group (1, "'P1'")
Magnetic False
Band gap (PBE) (eV) 1.53
Total energy (eV) -59.406
Total energy / atom (eV) -3.713

Lattice Parameters(from the source)

a, b, c (Å): 6.280 6.360 11.650
α, β, γ(°): 95.0 99.0 104.0

Lattice Parameters(computed)

a, b, c (Å): 6.440 6.600 12.140
α, β, γ(°): 95.0 99.0 104.0

Deformation Potential

n_type (eV): -8.194
p_type (eV): -7.253

Energy and volume

S8Sb2Tl6
.
Property Value
Bulk-modulus 37.452 GPa

Density of States (DOS)







Electronic band structure (PBE)

S8Sb2Tl6
  
Property Value
Band gap 1.53 eV
Band degeneracy(CBM) 2.00
Band degeneracy(VBM) 1.00

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 -14.08758
Eband_CBM -17.29084

Data source

Property Value
Source icsd-100849-S8Sb2Tl6