• Formula : K2ZrO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.93
    b = 10.48
    c = 7.03
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 160
  • Band gap = 3.7077 eV
    Direct Gap = 3.708 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of potassium metazirconate, K2 Zr O3, and its tin analogue, K2 Sn O4,
    Journal of Solid State Chemistry 2, 410 (1970)

Band structure with spin-orbit coupling