• Formula : CaZrSi2O7
  • Space Group : C2 (5)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.852
    b = 8.659
    c = 4.686
    α = 90.0
    β = 101.69
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 64
  • Band gap = 4.5504 eV
    Direct Gap = 4.594 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Gittinsite: A modification of the thortveitite structure,
    The Canadian Mineralogist 27, 703 (1989)

Band structure with spin-orbit coupling