• Formula : K6Fe2O5
  • Space Group : Cm (8)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.8558
    b = 11.414
    c = 6.641
    α = 90.0
    β = 93.158
    γ = 90.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 100
  • Band gap = 0.0152 eV
    Direct Gap = 0.035 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;100)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 174312

Band structure with spin-orbit coupling

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