• Formula : CaMoO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.451
    b = 5.5821
    c = 7.7803
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 168
  • Band gap = 0.0 eV
    Direct Gap = 0.016 eV
    Metallicity = 0.488
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neutron diffraction study and magnetotransport properties of stoichiometric Ca Mo O3 perovskite prepared by a soft-chemistry route,
    Journal of Solid State Chemistry 179, 1636 (2006)

Band structure with spin-orbit coupling