• Formula : FeCu2SnS4
  • Space Group : I-42m (121)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.46
    b = 5.46
    c = 10.725
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 68
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.361
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of stannite, Cu2 Fe Sn S4,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 89, 434 (1934)

Band structure with spin-orbit coupling

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