• Formula : FeSeBr7
  • Space Group : Pc (7)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.657
    b = 14.192
    c = 6.604
    α = 90.0
    β = 90.0
    γ = 100.89
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 126
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.345
    Topological Z2 indices ν = (0;100)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 39528

Band structure with spin-orbit coupling

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