• Formula : Nb3Se4
  • Space Group : P6_3/m (176)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.0074
    b = 10.0074
    c = 3.4667
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 126
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.972
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Void Channels in the Nb3 Te4, Ta2 S, and Nb2 Se Structure Types: The Structure of Nb3 Se4,
    Journal of Solid State Chemistry 3, 248 (1971)

Band structure with spin-orbit coupling