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  1. Third-Parties
  2. MatprojStructure
  3. mp-6040

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-6040
  • 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: 24
  • Number of elements: 4
  • Element list: ['Ba', 'B', 'P', 'O']
  • Chemical System: B-Ba-O-P
  • Density: 4.038695494249936
  • Atomic Density: 0.07509307697299995
  • Unit Cell Volume: 319.60336381780314
  • Molar Volume: 8.01956851783459
  • Full Formula: Ba3 B3 P3 O15
  • Reduced Formula: BaBPO5
  • Formula Anonymous: ABCD5
  • Spacegroup Number: 154
  • Spacegroup Symbol: P3_221
  • Crystal System: trigonal
  • Pointgroup: 321

Thermodynamics:

  • Final energy: -191.06574626
  • Final energy per atom: -7.961072760833333
  • 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.