• Formula : MgCu4Sn
  • Space Group : F-43m (216)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.042
    b = 7.042
    c = 7.042
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 68
  • Band gap = 0.0 eV
    Direct Gap = 0.104 eV
    Metallicity = 0.259
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of Cu Sn Mg and Cu4 Sn Mg ternary compounds,
    Journal of the Less-Common Metals 60, 311 (1978)

Band structure with spin-orbit coupling

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