• Formula : FeTeCl7
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.539
    b = 8.388
    c = 9.966
    α = 86.12
    β = 102.72
    γ = 97.46
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 126
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.249
    Topological Z2 indices ν = (0;100)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 39530

Band structure with spin-orbit coupling

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