• Formula : Pt(S3N)2
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.77
    b = 6.77
    c = 10.45
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 56
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.439
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Atomic Arrangement in Crystals of the Alkali Platini-Thiocyanates _cod_database_code 1010598,
    American Journal of Science 15, 487 (1928)

Band structure with spin-orbit coupling