• Formula : Fe(NiSe2)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 12.2
    b = 3.59
    c = 6.16
    α = 90.0
    β = 118.82
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 52
  • Band gap = 0.0 eV
    Direct Gap = 0.038 eV
    Metallicity = 0.621
    Topological Z2 indices ν = (1;111)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 632972

Band structure with spin-orbit coupling