• Formula : CrOF3
  • Space Group : P4_1 (76)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.174
    b = 5.174
    c = 8.921
    α = 90.0
    β = 90.0
    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 = 0.001 eV
    Metallicity = 0.462
    Topological Z2 indices ν = ?
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 59123

Band structure with spin-orbit coupling