• Formula : TaNiB2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.041
    b = 3.104
    c = 8.171
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 116
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.480
    Topological Z2 indices ν = (0;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neue Boride mit Nb Co B2 - Typ,
    Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften (109,1978-) 109, 919 (1978)

Band structure with spin-orbit coupling