• Formula : ReNCl4
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 8.278
    b = 8.281
    c = 4.057
    α = 90.09
    β = 90.17
    γ = 89.88
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 48
  • Band gap = 1.2934 eV
    Direct Gap = 1.382 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Darstellung, Eigenschaften und Kristallstruktur von Rhenium(VII)-nitridchlorid, Re N Cl4,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) 34, 693 (1979)

Band structure with spin-orbit coupling