• Formula : BCl2
  • Space Group : Pbca (61)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.9
    b = 6.281
    c = 7.69
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 136
  • Band gap = 2.6338 eV
    Direct Gap = 2.634 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Molecular Structure of Diborane Tetrachloride, B2 Cl4,
    Journal of Chemical Physics 23, 1176 (1955)

Band structure with spin-orbit coupling