C2Li4O6

MatHub3d-19475-C2Li4O6

Basic properties

Property Value
Space group (15, "'C2/c'")
Magnetic False
Band gap (PBE) (eV) 5.06
Total energy (eV) -78.794
Total energy / atom (eV) -6.566

Lattice Parameters(from the source)

a, b, c (Å): 8.360 4.970 6.200
α, β, γ(°): 90.0 115.0 90.0

Lattice Parameters(computed)

a, b, c (Å): 4.890 4.890 6.310
α, β, γ(°): 111.0 111.0 62.0

Deformation Potential

n_type (eV): -0.830
p_type (eV): 2.298

Energy and volume

C2Li4O6
.
Property Value
Bulk-modulus 128.804 GPa

Density of States (DOS)







Electronic band structure (PBE)

C2Li4O6
  
Property Value
Band gap 5.06 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 -0.68203
Eband_CBM -10.30097

Data source

Property Value
Source icsd-100324-C2Li4O6