• Formula : BaS
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.85
    b = 5.43
    c = 7.13
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 64
  • Band gap = 1.0583 eV
    Direct Gap = 1.097 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structures of Barytes, Celestine and Anglesite _cod_database_code 1010542,
    Proceedings of the Royal Society of London A 109, 598 (1925)

Band structure with spin-orbit coupling