• Formula : Ca(Ni2B)6
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.528
    b = 9.528
    c = 7.407
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 19
    Total number of electrons per primitive cell = 148
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.766
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die ternaeren Calcium-Nickelboride CaNi4B, Ca3Ni7B2, Ca5Ni15B4 und CaNi12B6,
    Zeitschrift fuer Kristallographie (149,1979-) 196, 169 (1991)

Band structure with spin-orbit coupling