• Formula : Fe(Si2O3)2
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.431
    b = 5.431
    c = 17.73999
    α = 124.14
    β = 95.86
    γ = 120.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 60
  • Band gap = 0.0 eV
    Direct Gap = 0.022 eV
    Metallicity = 0.092
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 34181

Band structure with spin-orbit coupling

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