As16Mg4

MatHub3d-7163-As16Mg4

Basic properties

Property Value
Space group (92, "'P4_12_12'")
Magnetic False
Band gap (PBE) (eV) 0.80
Total energy (eV) -85.346
Total energy / atom (eV) -4.267

Lattice Parameters(from the source)

a, b, c (Å): 5.380 5.380 15.800
α, β, γ(°): 90.0 90.0 90.0

Lattice Parameters(computed)

a, b, c (Å): 5.470 5.470 16.080
α, β, γ(°): 90.0 90.0 90.0

Deformation Potential

n_type (eV): -6.572
p_type (eV): -5.836

Energy and volume

As16Mg4
.
Property Value
Bulk-modulus 58.656 GPa

Density of States (DOS)







Electronic band structure (PBE)

As16Mg4
  
Property Value
Band gap 0.80 eV
Band degeneracy(CBM) 4.00
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 -11.10687
Eband_CBM -11.22491

Data source

Property Value
Source icsd-1079-As16Mg4