• Formula : BaS3
  • Space Group : P2_12_12 (18)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 8.32
    b = 9.64
    c = 4.82
    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 = 0.8913 eV
    Direct Gap = 0.979 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Structure of Polysulfides: I. Barium Trisulfide,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 94, 439 (1936)

Band structure with spin-orbit coupling