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  1. Third-Parties
  2. MatprojStructure
  3. mp-777488

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-777488
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 3
  • Element list: ['Li', 'Fe', 'F']
  • Chemical System: F-Fe-Li
  • Density: 3.0412182889524324
  • Atomic Density: 0.09605998361433521
  • Unit Cell Volume: 208.2032418441446
  • Molar Volume: 6.269146145368803
  • Full Formula: Li6 Fe2 F12
  • Reduced Formula: Li3FeF6
  • Formula Anonymous: AB3C6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -110.47019209
  • Final energy per atom: -5.5235096045
  • 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.