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  1. Third-Parties
  2. MatprojStructure
  3. mp-684942

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-684942
  • 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: 26
  • Number of elements: 6
  • Element list: ['Fe', 'P', 'H', 'N', 'O', 'F']
  • Chemical System: F-Fe-H-N-O-P
  • Density: 2.142168065068805
  • Atomic Density: 0.08879839798342562
  • Unit Cell Volume: 292.7980750829868
  • Molar Volume: 6.78181239387229
  • Full Formula: Fe2 P2 H10 N2 O8 F2
  • Reduced Formula: FePH5NO4F
  • Formula Anonymous: ABCDE4F5
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -147.70422596
  • Final energy per atom: -5.680931767692308
  • 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.