• Formula : Rb2Cr2O7
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.433
    b = 7.571
    c = 7.832
    α = 109.44
    β = 90.81
    γ = 108.89
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 176
  • Band gap = 2.8086 eV
    Direct Gap = 2.822 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of dirubidium dichromate(VI), Rb~2~Cr~2~O~7~, a fourth polymorph,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 218, 401 (2003)

Band structure with spin-orbit coupling