• Formula : NbSe3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.974
    b = 3.476
    c = 15.592
    α = 90.0
    β = 109.4
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 186
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.825
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Determination of the structural distortions corresponding to the q1- and q2- -type modulations in niobium triselenide Nb Se3,
    Physical Review, Serie 3. B - Condensed Matter (18,1978-) 45, 3103 (1992)

Band structure with spin-orbit coupling