• Formula : FeCu2SnS4
  • Space Group : I-42m (121)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.4495
    b = 5.4495
    c = 10.726
    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 = 0.004 eV
    Metallicity = 0.365
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A model for the mechanism of incorporation of Cu, Fe and Zn in the stannite - kesterite series, Cu2FeSnS4 - Cu2ZnSnS4 Sample: Fe100,
    The Canadian Mineralogist 41, 639 (2003)

Band structure with spin-orbit coupling

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