Ca4Li4N4

MatHub3d-25708-Ca4Li4N4

Basic properties

Property Value
Space group (62, "'Pnma'")
Magnetic False
Band gap (PBE) (eV) 1.40
Total energy (eV) -56.604
Total energy / atom (eV) -4.717

Lattice Parameters(from the source)

a, b, c (Å): 8.470 3.680 5.540
α, β, γ(°): 90.0 90.0 90.0

Lattice Parameters(computed)

a, b, c (Å): 8.510 3.660 5.540
α, β, γ(°): 90.0 90.0 90.0

Deformation Potential

n_type (eV): -1.878
p_type (eV): 2.056

Energy and volume

Ca4Li4N4
.
Property Value
Bulk-modulus 70.795 GPa

Density of States (DOS)







Electronic band structure (PBE)

Ca4Li4N4
  
Property Value
Band gap 1.40 eV
Band degeneracy(CBM) 1.00
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 -16.8846
Eband_CBM -0.01886

Data source

Property Value
Source icsd-107304-Ca4Li4N4