• Formula : BiMoO2
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.2785
    b = 5.2785
    c = 11.641
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 164
  • Band gap = 0.0 eV
    Direct Gap = 0.023 eV
    Metallicity = 0.324
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of some Na~0.5{-~<i>x</i>}<i>M</i>'~0.5+<i>x~/3</i>\\square ~2<i>x~/3</i>MoO~4~, <i>M</i>' = Bi, Ce, La, scheelite structures with powder neutron and X-ray diffraction data,
    Acta Crystallographica Section C 48, 2101 (1992)

Band structure with spin-orbit coupling