• Formula : NbSe3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.984
    b = 3.4831
    c = 15.591
    α = 90.0
    β = 109.47
    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 = 0.964
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Charge density waves in Nb Se3 at 145 K: Crystal structures X-Ray and electron diffraction studies,
    Journal of Physics C 11, 4117 (1978)

Band structure with spin-orbit coupling