• Formula : MnReO4
  • Space Group : P2/c (13)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.8022
    b = 5.6318
    c = 5.0803
    α = 90.0
    β = 92.762
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 108
  • Band gap = 0.0 eV
    Direct Gap = 0.020 eV
    Metallicity = 0.091
    Topological Z2 indices ν = (1;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Preparation, crystal structure and magnetic properties of the high-pressure phase MnReO~4~ with a wolframite-type structure,
    Acta Crystallographica Section B 61, 246 (2005)

Band structure with spin-orbit coupling