• Formula : NbB
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.298
    b = 8.724
    c = 3.166
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 32
  • Band gap = 0.0 eV
    Direct Gap = 0.024 eV
    Metallicity = 0.365
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Investigations on the binary systems of boron with chromium, columbium, nickel and thorium including a discussion of the phase 'TiB' in the titanium boron system,
    Acta Chemica Scandinavica (1-27,1973-42,1988) 4, 160 (1950)

Band structure with spin-orbit coupling