• Formula : BaCoS2
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.568
    b = 4.568
    c = 8.942
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 78
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.774
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Polymorphism and superstructure in Ba Co S2-d,
    Journal of Solid State Chemistry 127, 211 (1996)

Band structure with spin-orbit coupling