• Formula : K4ZnBi2
  • Space Group : C222_1 (20)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.176
    b = 10.596
    c = 17.466
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 156
  • Band gap = 0.0439 eV
    Direct Gap = 0.044 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Linear triatomic [ZnBi2](4-) in K4ZnBi2.,
    Dalton transactions (Cambridge, England : 2003) 43, 5990 (2014)

Band structure with spin-orbit coupling

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