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  1. Third-Parties
  2. MatprojStructure
  3. mp-631397

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-631397
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 5
  • Element list: ['Fe', 'B', 'N', 'O', 'F']
  • Chemical System: B-F-Fe-N-O
  • Density: 2.178719831600541
  • Atomic Density: 0.06767013473824984
  • Unit Cell Volume: 709.3232514707629
  • Molar Volume: 8.899259301453773
  • Full Formula: Fe4 B4 N12 O12 F16
  • Reduced Formula: FeBN3O3F4
  • Formula Anonymous: ABC3D3E4
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -315.49746500000003
  • Final energy per atom: -6.572863854166667
  • 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.