• Formula : YNi4B
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.4977
    b = 4.4977
    c = 6.942
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 108
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.649
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Y Ni4 B compound in yttrium-nickel-boron system,
    Chemistry Letters 1973, 613 (1973)

Band structure with spin-orbit coupling