• Formula : BaCrS2
  • Space Group : Pmmn (59)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.2606
    b = 4.7944
    c = 9.4429
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 72
  • Band gap = 0.0 eV
    Direct Gap = 0.013 eV
    Metallicity = 0.275
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and Structural Analysis of BaCrS2,
    Inorganic Chemistry 38, 1889 (1999)

Band structure with spin-orbit coupling