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  1. Third-Parties
  2. MatprojStructure
  3. mp-973877

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-973877
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 5
  • Number of elements: 3
  • Element list: ['Pa', 'B', 'O']
  • Chemical System: B-O-Pa
  • Density: 10.150622696223666
  • Atomic Density: 0.10545026104882363
  • Unit Cell Volume: 47.41571950860314
  • Molar Volume: 5.710882742349723
  • Full Formula: Pa1 B1 O3
  • Reduced Formula: PaBO3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 221
  • Spacegroup Symbol: Pm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -42.22494519
  • Final energy per atom: -8.444989038
  • 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.