• Formula : Y3(AlNi3)2
  • Space Group : Im-3m (229)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.915
    b = 8.915
    c = 8.915
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 198
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.738
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Hydrides of rare-earth nickel aluminum R3 Ni6 Al2 (R= Y, Sm, Gd, Dy, Ho, Er) of the type Ca3 Ag8,
    Koordinatsionnaya Khimiya (= Coordination Chemistry (USSR)) 18, 424 (1992)

Band structure with spin-orbit coupling