• Formula : NbNiB
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.268
    b = 13.45
    c = 3.115
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 52
  • Band gap = 0.0 eV
    Direct Gap = 0.011 eV
    Metallicity = 0.215
    Topological Z2 indices ν = (1;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystalline structures of the compounds Nb Ni B and Ta Ni B,
    Kristallografiya 13, 701 (1968)

Band structure with spin-orbit coupling