• Formula : Cr(OF)2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.655
    b = 4.8531
    c = 9.116
    α = 90.0
    β = 92.95
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 2.262 eV
    Direct Gap = 2.278 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Technetium fluoride trioxide, TcO3F, preparation and properties.,
    Inorganic chemistry 46, 5591 (2007)

Band structure with spin-orbit coupling