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  1. Third-Parties
  2. MatprojStructure
  3. mp-776627

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-776627
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 3
  • Element list: ['Li', 'Fe', 'F']
  • Chemical System: F-Fe-Li
  • Density: 2.8707540548065165
  • Atomic Density: 0.09067569679797277
  • Unit Cell Volume: 661.6988026425777
  • Molar Volume: 6.641405550395105
  • Full Formula: Li18 Fe6 F36
  • Reduced Formula: Li3FeF6
  • Formula Anonymous: AB3C6
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -333.11120933
  • Final energy per atom: -5.551853488833333
  • 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.