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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198352

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-1198352
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 62
  • Number of elements: 5
  • Element list: ['Ba', 'Fe', 'P', 'O', 'F']
  • Chemical System: Ba-F-Fe-O-P
  • Density: 3.2350488561457746
  • Atomic Density: 0.0586609376679387
  • Unit Cell Volume: 1056.9213937725083
  • Molar Volume: 10.26601517024747
  • Full Formula: Ba6 Fe4 P8 O24 F20
  • Reduced Formula: Ba3Fe2P4(O6F5)2
  • Formula Anonymous: A2B3C4D10E12
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -417.77843177
  • Final energy per atom: -6.738361802741935
  • 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.