• Formula : CrReO4
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.3483
    b = 5.6971
    c = 4.6121
    α = 90.0
    β = 91.99
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 106
  • Band gap = 0.0 eV
    Direct Gap = 0.026 eV
    Metallicity = 0.770
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Cr(x) Re(1-x) O2 oxides with different rutile-like structures: changes in the electronic configuration and resulting physical properties,
    Journal of Solid State Chemistry 182, 1506 (2009)

Band structure with spin-orbit coupling