• Formula : Ru(N3Cl)2
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.048
    b = 10.048
    c = 10.048
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 60
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.452
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Determination de la structure du chlorure de ruthenium(II) hexaammine. Longueur de la liaison ruthenium(II) - azote. _cod_database_code 1004055,
    Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 274, 1384 (1972)

Band structure with spin-orbit coupling