• Formula : BaCl2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.865
    b = 4.731
    c = 9.421
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 4.8999 eV
    Direct Gap = 4.900 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structures of barium chloride, barium bromide and barium iodide,
    Journal of Physical Chemistry 67, 2132 (1963)

Band structure with spin-orbit coupling