• Formula : CaTe3O8
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 12.576
    b = 5.662
    c = 9.994
    α = 90.0
    β = 115.56
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 152
  • Band gap = 2.4307 eV
    Direct Gap = 2.514 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Carlfriesite: crystal structure, revision of chemical formula, and synthesis,
    American Mineralogist 63, 847 (1978)

Band structure with spin-orbit coupling