• Formula : Na2MnP2O7F3
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.694
    b = 6.003
    c = 7.771
    α = 102.444
    β = 99.751
    γ = 107.71
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 106
  • Band gap = 0.0 eV
    Direct Gap = 0.012 eV
    Metallicity = 0.059
    Topological Z2 indices ν = (1;100)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 424943

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes