• Formula : Fe3Se4
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.208
    b = 3.541
    c = 11.281
    α = 90.0
    β = 91.807
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 48
  • Band gap = 0.0 eV
    Direct Gap = 0.011 eV
    Metallicity = 0.357
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 15043

Band structure with spin-orbit coupling

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