• Formula : NbSeCl3
  • Space Group : P2/c (13)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.2993
    b = 6.7205
    c = 11.962
    α = 90.0
    β = 98.71
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 0.7005 eV
    Direct Gap = 0.816 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Niobium selenide trichloride, NbSeCl~3~,
    Acta Crystallographica Section E 62, i131 (2006)

Band structure with spin-orbit coupling