• Formula : KReO4
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.66
    b = 5.66
    c = 12.677
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 4.3067 eV
    Direct Gap = 4.307 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A reinvestigation of the crystal structure of potassium perrhenate,
    Acta Crystallographica B (24,1968-38,1982) 31, 1764 (1975)

Band structure with spin-orbit coupling