• Formula : AsO2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.597
    b = 5.235
    c = 7.269
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 136
  • Band gap = 4.0181 eV
    Direct Gap = 4.167 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Arsenic dioxide,
    Acta Crystallographica, Section B 36, 439 (1980)

Band structure with spin-orbit coupling