• Formula : Nb(SeBr)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.736
    b = 6.688
    c = 7.402
    α = 111.6
    β = 90.59
    γ = 119.92
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 78
  • Band gap = 0.919 eV
    Direct Gap = 0.973 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Nb Se2 Br2: Etude cristallographique des phases "basse temperature" et "haute temperature",
    European Journal of Solid State Inorganic Chemistry 25, 77 (1988)

Band structure with spin-orbit coupling