• Formula : Ba2YReO6
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.9205
    b = 5.9202
    c = 8.375
    α = 90.0
    β = 90.026
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 164
  • Band gap = 0.0 eV
    Direct Gap = 0.029 eV
    Metallicity = 0.393
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 97089

Band structure with spin-orbit coupling