• Formula : Ca2Os2O7
  • Space Group : Imma (74)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.2076
    b = 10.1135
    c = 7.3775
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 188
  • Band gap = 0.0 eV
    Direct Gap = 0.017 eV
    Metallicity = 0.323
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Syntheses, structures and properties of some osmates(IV,V) adopting the pyrochlore and weberite structures,
    Journal of Materials Chemistry 12, 2376 (2002)

Band structure with spin-orbit coupling