• Formula : CsAs3O8
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.515
    b = 11.69
    c = 7.595
    α = 90.0
    β = 112.7
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 144
  • Band gap = 2.8495 eV
    Direct Gap = 2.850 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Octahedral As in <i>M</i>^+^ arsenates -- architecture and seven new members,
    Acta Crystallographica Section B 63, 205 (2007)

Band structure with spin-orbit coupling