• Formula : BaPt2S3
  • Space Group : P4_12_12 (92)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.7648
    b = 6.7648
    c = 12.3489
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 1.0174 eV
    Direct Gap = 1.212 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Darstellung und Struktur des Bariumthioplatinats(II), Ba Pt2 S3,
    Journal of the Less-Common Metals 84, 125 (1982)

Band structure with spin-orbit coupling