• Formula : CsBrO4
  • Space Group : I4_1/amd (141)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.751
    b = 5.751
    c = 14.821
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 3.8217 eV
    Direct Gap = 3.822 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 cesium perbromate,
    Journal of Inorganic and Nuclear Chemistry 43, 3085 (1981)

Band structure with spin-orbit coupling