• Formula : NbSeI
  • Space Group : F-43m (216)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 10.76
    b = 10.76
    c = 10.76
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 104
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.183
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Nouveaux chalcogenures et chalcohalogenures a clusters tetraedriques Nb~4~ ou Ta~4~,
    Journal of the Less-Common Metals 102, 9 (1984)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes