• Formula : NaV(OF)2
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.399
    b = 3.59
    c = 7.22
    α = 90.0
    β = 110.29
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 2.0236 eV
    Direct Gap = 2.570 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and crystal structure of Na V O2 F2,
    European Journal of Solid State Inorganic Chemistry 31, 957 (1994)

Band structure with spin-orbit coupling