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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214449

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-1214449
  • 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: 36
  • Number of elements: 5
  • Element list: ['Ba', 'Fe', 'P', 'O', 'F']
  • Chemical System: Ba-F-Fe-O-P
  • Density: 4.430458852570014
  • Atomic Density: 0.07362712260654655
  • Unit Cell Volume: 488.95024992867314
  • Molar Volume: 8.179242304743472
  • Full Formula: Ba4 Fe4 P4 O16 F8
  • Reduced Formula: BaFeP(O2F)2
  • Formula Anonymous: ABCD2E4
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -264.57903235
  • Final energy per atom: -7.349417565277777
  • 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.