• Formula : ZnCu2SnSe4
  • Space Group : I-42m (121)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.70154
    b = 5.70154
    c = 11.3523
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 72
  • Band gap = 0.0 eV
    Direct Gap = 0.020 eV
    Metallicity = 0.004
    Topological Z2 indices ν = (1;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 426288

Band structure with spin-orbit coupling

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