• Formula : Ba2ZnS3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.785
    b = 17.013
    c = 4.249
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 200
  • Band gap = 2.0228 eV
    Direct Gap = 2.023 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Using High Pressure to Prepare Polymorphs of the Ba2Co1-xZnxS3 (0 <= x <= 1.0) Compounds,
    Inorganic Chemistry 51, 397 (2012)

Band structure with spin-orbit coupling