• Formula : K4Zr5O12
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.821
    b = 5.821
    c = 10.437
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 21
    Total number of electrons per primitive cell = 128
  • Band gap = 3.1945 eV
    Direct Gap = 3.195 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 the 2:5 phase in the K2 O - Zr O2 System: K4 Zr5 O12, a Compound with Octahedral and Trigonal Prismatic Zirconium(IV) Coordination,
    Journal of Solid State Chemistry 31, 53 (1980)

Band structure with spin-orbit coupling