• Formula : CaZrGeO5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.4226
    b = 9.1508
    c = 6.7657
    α = 88.482
    β = 112.719
    γ = 91.502
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 96
  • Band gap = 3.5272 eV
    Direct Gap = 3.527 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 154327

Band structure with spin-orbit coupling