• Formula : FeSeCl7
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.385
    b = 8.242
    c = 9.83
    α = 85.91
    β = 102.62
    γ = 96.7
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 126
  • Band gap = 0.0 eV
    Direct Gap = 0.004 eV
    Metallicity = 0.516
    Topological Z2 indices ν = ?
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 39529

Band structure with spin-orbit coupling