• Formula : NbSeBr3
  • Space Group : P2/c (13)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.6239
    b = 6.901
    c = 12.539
    α = 90.0
    β = 98.98
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 0.0742 eV
    Direct Gap = 0.158 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Preparation and structure determination of NbSeBr3,
    European Journal of Solid State and Inorganic Chemistry 31, 1029 (1994)

Band structure with spin-orbit coupling