• Formula : Nb(SeBr)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.688
    b = 6.72
    c = 7.402
    α = 67.9
    β = 111.6
    γ = 119.7
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 78
  • Band gap = 0.0 eV
    Direct Gap = 0.066 eV
    Metallicity = 0.211
    Topological Z2 indices ν = (1;001)
  • 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