• Formula : Se(Br3N)2
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.46
    b = 10.46
    c = 10.46
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 58
  • Band gap = 0.0 eV
    Direct Gap = 0.012 eV
    Metallicity = 0.593
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur des Ammoniumhexabromoselenats _cod_database_code 1010870,
    Zeitschrift fur Anorganische und Allgemeine Chemie 207, 93 (1932)

Band structure with spin-orbit coupling