• Formula : FeSi(AgS2)2
  • Space Group : Pc (7)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.422
    b = 6.6185
    c = 7.865
    α = 90.0
    β = 90.614
    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 = 0.004 eV
    Metallicity = 0.400
    Topological Z2 indices ν = (1;010)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 425760

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes