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  1. Third-Parties
  2. MatprojStructure
  3. mp-776044

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-776044
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 27
  • Number of elements: 4
  • Element list: ['Li', 'Fe', 'O', 'F']
  • Chemical System: F-Fe-Li-O
  • Density: 3.5282602049952403
  • Atomic Density: 0.0832798120186902
  • Unit Cell Volume: 324.2082246047876
  • Molar Volume: 7.231213200443429
  • Full Formula: Li3 Fe6 O3 F15
  • Reduced Formula: LiFe2OF5
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 144
  • Spacegroup Symbol: P3_1
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -167.61464292
  • Final energy per atom: -6.207949737777778
  • 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.