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  1. Third-Parties
  2. MatprojStructure
  3. mp-729070

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-729070
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 70
  • Number of elements: 3
  • Element list: ['Ba', 'P', 'O']
  • Chemical System: Ba-O-P
  • Density: 3.005679057922316
  • Atomic Density: 0.06248932742024886
  • Unit Cell Volume: 1120.1912852932612
  • Molar Volume: 9.637070854516196
  • Full Formula: Ba6 P12 O52
  • Reduced Formula: Ba3(P3O13)2
  • Formula Anonymous: A3B6C26
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -454.60887225
  • Final energy per atom: -6.494412460714286
  • 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.