• Formula : Mg2As2O7
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.584
    b = 8.507
    c = 4.761
    α = 90.0
    β = 103.88
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 72
  • Band gap = 3.2513 eV
    Direct Gap = 3.251 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structure of Magnesium Pyroarsenate, Mg2 As2 O7,
    Bulletin de l'Academie Polonaise des Sciences, Serie des Sciences Chimiques 11, 361 (1963)

Band structure with spin-orbit coupling