• Formula : Hf(FeSi)2
  • Space Group : Pbcm (57)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.445
    b = 7.054
    c = 5.057
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 144
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.275
    Topological Z2 indices ν = (1;001)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 20933

Band structure with spin-orbit coupling