• Formula : BiClO
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.88551
    b = 3.88551
    c = 7.3489
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 56
  • Band gap = 2.3075 eV
    Direct Gap = 2.699 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ligand-Free One-Step Synthesis of {001} Faceted Semiconducting BiOCl Single Crystals and Their Photocatalytic Activity,
    Crystal Growth & Design 14, 236 (2014)

Band structure with spin-orbit coupling