• Formula : Na2Cr2O7
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.82
    b = 10.36
    c = 9.54
    α = 89.5
    β = 110.1
    γ = 113.4
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 176
  • Band gap = 2.7424 eV
    Direct Gap = 2.765 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 2534

Band structure with spin-orbit coupling