C5Si5

MatHub3d-20804-C5Si5

Basic properties

Property Value
Space group (156, "'P3m1'")
Magnetic False
Band gap (PBE) (eV) 1.75
Total energy (eV) -75.302
Total energy / atom (eV) -7.530

Lattice Parameters(from the source)

a, b, c (Å): 3.030 3.030 12.370
α, β, γ(°): 90.0 90.0 120.0

Lattice Parameters(computed)

a, b, c (Å): 3.090 3.090 12.660
α, β, γ(°): 90.0 90.0 120.0

Deformation Potential

n_type (eV): -5.524
p_type (eV): -5.885

Energy and volume

C5Si5
.
Property Value
Bulk-modulus 212.934 GPa

Density of States (DOS)







Electronic band structure (PBE)

C5Si5
  
Property Value
Band gap 1.75 eV
Band degeneracy(CBM) 3.00
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 -5.32109
Eband_CBM -1.71927

Data source

Property Value
Source icsd-107204-C5Si5