• Formula : Bi3ClO4
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.6954
    b = 5.6476
    c = 18.573
    α = 90.0
    β = 91.523
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 152
  • Band gap = 2.3289 eV
    Direct Gap = 2.362 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of tribismuth tetraoxide chloride, Bi~3~O~4~Cl,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 213, 695 (1998)

Band structure with spin-orbit coupling