• Formula : NbI5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.591
    b = 10.322
    c = 6.977
    α = 90.93
    β = 116.17
    γ = 109.07
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 0.0 eV
    Direct Gap = 0.048 eV
    Metallicity = 0.113
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Darstellung, Struktur und Eigenschaften einer neuen Modifikation von Nb I5,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) 35, 12 (1980)

Band structure with spin-orbit coupling