• Formula : K2ReO2
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.68174
    b = 5.68174
    c = 12.7118
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 180
  • Band gap = 0.0 eV
    Direct Gap = 0.017 eV
    Metallicity = 0.165
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Thermal effects in the structure of potassium perrhenate,
    Acta Crystallographica Section C 49, 214 (1993)

Band structure with spin-orbit coupling