As2Be2Li2

MatHub3d-5285-As2Be2Li2

Basic properties

Property Value
Space group (129, "'P4/nmm'")
Magnetic False
Band gap (PBE) (eV) 1.00
Total energy (eV) -23.613
Total energy / atom (eV) -3.936

Lattice Parameters(from the source)

a, b, c (Å): 3.750 3.750 6.220
α, β, γ(°): 90.0 90.0 90.0

Lattice Parameters(computed)

a, b, c (Å): 3.750 3.750 6.200
α, β, γ(°): 90.0 90.0 90.0

Deformation Potential

n_type (eV): 1.470
p_type (eV): 0.397

Energy and volume

As2Be2Li2
.
Property Value
Bulk-modulus 65.967 GPa

Density of States (DOS)







Electronic band structure (PBE)

As2Be2Li2
  
Property Value
Band gap 1.00 eV
Band degeneracy(CBM) 1.00
Band degeneracy(VBM) 4.00

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 -0.80016
Eband_CBM -2.86367

Data source

Property Value
Source icsd-100004-As2Be2Li2