• Formula : Tc2Pt(NO2)4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.178
    b = 7.725
    c = 7.935
    α = 69.33
    β = 79.74
    γ = 77.41
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 108
  • Band gap = 0.0 eV
    Direct Gap = 0.803 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Tetraammineplatinum(II) bis[pertechnetate(VII)],
    Acta Crystallographica, Section C 46, 8 (1990)

Band structure with spin-orbit coupling