• Formula : Nb(SeBr)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.662
    b = 11.677
    c = 7.083
    α = 90.0
    β = 111.82
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 78
  • Band gap = 0.7817 eV
    Direct Gap = 0.861 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    NbSe2Br2 : Etude cristallographique des phases "basse temperature" et "haute temperature",
    European Journal of Solid State and Inorganic Chemistry 25, 77 (1988)

Band structure with spin-orbit coupling