• Formula : MgAs4
  • Space Group : P4_12_12 (92)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.385
    b = 5.385
    c = 15.798
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 120
  • Band gap = 0.836 eV
    Direct Gap = 0.848 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure cristalline de la phase Mg As4,
    Acta Crystallographica B (24,1968-38,1982) 33, 2091 (1977)

Band structure with spin-orbit coupling