• Formula : FeSi(CuS2)2
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.404
    b = 6.411
    c = 6.14
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 116
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.507
    Topological Z2 indices ν = ?
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 627355

Band structure with spin-orbit coupling