• Formula : ScCo3B2
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.864
    b = 4.864
    c = 2.997
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 68
  • Band gap = 0.0 eV
    Direct Gap = 0.004 eV
    Metallicity = 0.449
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber SE-Metall - Kobaltboride,
    Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften (109,1978-) 104, 1623 (1973)

Band structure with spin-orbit coupling