• Formula : As3(HO2)5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.27
    b = 5.7
    c = 4.67
    α = 99.8
    β = 98.0
    γ = 99.7
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 80
  • Band gap = 3.5509 eV
    Direct Gap = 3.609 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Struktur des As2 O5 (H2 O)1.6666,
    Acta Crystallographica (1,1948-23,1967) 21, 808 (1966)

Band structure with spin-orbit coupling