• Formula : TaB
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.276
    b = 8.669
    c = 3.157
    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 = 0.035 eV
    Metallicity = 0.321
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    AB compounds with Sc, Y and rare earth metals. I. Scandium and yttrium compounds with Cr B and Cs Cl structure,
    Acta Crystallographica (1,1948-23,1967) 19, 214 (1965)

Band structure with spin-orbit coupling