• Formula : K2Cr2O7
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 13.0339
    b = 7.375
    c = 7.4672
    α = 90.0
    β = 91.923
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 176
  • Band gap = 2.8202 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:

    \b-K~2~Cr~2~O~7~,
    Acta Crystallographica Section C 56, 629 (2000)

Band structure with spin-orbit coupling