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  1. Third-Parties
  2. MatprojStructure
  3. mp-777766

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-777766
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 112
  • Number of elements: 5
  • Element list: ['Li', 'Nb', 'H', 'O', 'F']
  • Chemical System: F-H-Li-Nb-O
  • Density: 3.055172264718572
  • Atomic Density: 0.09208384558687097
  • Unit Cell Volume: 1216.282826658671
  • Molar Volume: 6.539844987597498
  • Full Formula: Li24 Nb8 H8 O16 F56
  • Reduced Formula: Li3NbHO2F7
  • Formula Anonymous: ABC2D3E7
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -645.24438923
  • Final energy per atom: -5.7611106181250005
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.