• Formula : CdMoO4
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.156
    b = 5.156
    c = 11.196
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 2.5086 eV
    Direct Gap = 2.554 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Vibrational and XRD study of the system Cd W O4 - Cd Mo O4,
    Journal of Physical Chemistry 101, 4358 (1997)

Band structure with spin-orbit coupling