• Formula : MnHO2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.667
    b = 2.871
    c = 4.554
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 112
  • Band gap = 0.0 eV
    Direct Gap = 0.030 eV
    Metallicity = 0.465
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Hydrogen bonding and Jahn-Teller distortion in groutite, alpha-MnOOH, and manganite, gamma-MnOOH, and their relations to the manganese dioxides ramsdellite and pyrolusite Locality: Nchwaning Mine, Kalahari manganese field, Republic of South Africa,
    Journal of Solid State Chemistry 133, 486 (1997)

Band structure with spin-orbit coupling