• Formula : Cl2
  • Space Group : P4_2/ncm (138)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.56
    b = 8.56
    c = 6.12
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 112
  • Band gap = 0.2095 eV
    Direct Gap = 0.551 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    On the structure of solid chlorine _cod_database_code 1010068,
    Proceedings of the Koninklijke Nederlandse Academie van Wetenschappen 39, 314 (1936)

Band structure with spin-orbit coupling