• Formula : BaS2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.299
    b = 4.736
    c = 8.993
    α = 90.0
    β = 118.37
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 44
  • Band gap = 1.5522 eV
    Direct Gap = 1.591 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 2004

Band structure with spin-orbit coupling