• Formula : Mg3As2
  • Space Group : Pn-3m (224)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.1
    b = 6.1
    c = 6.1
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 80
  • Band gap = 0.7835 eV
    Direct Gap = 0.869 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Sugli arseniuri di magnesio e di zinco,
    Gazzetta Chimica Italiana 58, 541 (1928)

Band structure with spin-orbit coupling