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  1. Third-Parties
  2. MatprojStructure
  3. mp-769173

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-769173
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 3
  • Element list: ['Pr', 'O', 'F']
  • Chemical System: F-O-Pr
  • Density: 6.241158723918949
  • Atomic Density: 0.06410000770902281
  • Unit Cell Volume: 93.60373289246003
  • Molar Volume: 9.394914252330604
  • Full Formula: Pr2 O2 F2
  • Reduced Formula: PrOF
  • Formula Anonymous: ABC
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -48.06838312
  • Final energy per atom: -8.011397186666667
  • 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.