• Formula : BiCl3
  • Space Group : Pna2_1 (33)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 7.641
    b = 9.172
    c = 6.291
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 144
  • Band gap = 2.926 eV
    Direct Gap = 3.001 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 2866

Band structure with spin-orbit coupling