• Formula : Hf3Si3Ni2
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.831
    b = 9.862
    c = 13.003
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 136
  • Band gap = 0.0 eV
    Direct Gap = 0.010 eV
    Metallicity = 0.770
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of Hf3 Ni2 Si3,
    Kristallografiya 22, 726 (1977)

Band structure with spin-orbit coupling