• Formula : NbCoB2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.057
    b = 3.127
    c = 8.215
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 144
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.245
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of the compound Nb Co B2,
    Kristallografiya 20, 1040 (1975)

Band structure with spin-orbit coupling