• Formula : Pt(NCl)2
  • Space Group : P4/m (83)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.29
    b = 6.29
    c = 6.42
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 68
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.422
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Green Salt of Magnus, and Some Related Compounds _cod_database_code 1010208,
    Journal of the Chemical Society 1932, 2527 (1932)

Band structure with spin-orbit coupling