• Formula : ScNiB4
  • Space Group : Pbam (55)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.7853
    b = 11.208
    c = 3.2737
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 132
  • Band gap = 0.0 eV
    Direct Gap = 0.016 eV
    Metallicity = 0.670
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    New scandium borides with the yttrium chromium boride (Y Cr B4) type structure,
    Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy 24, 1814 (1988)

Band structure with spin-orbit coupling