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  1. Third-Parties
  2. MatprojStructure
  3. mp-531527

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-531527
  • 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: 63
  • Number of elements: 3
  • Element list: ['Ba', 'Ti', 'O']
  • Chemical System: Ba-O-Ti
  • Density: 4.2735587452683985
  • Atomic Density: 0.08069321041632134
  • Unit Cell Volume: 780.734831034277
  • Molar Volume: 7.463008013846402
  • Full Formula: Ba3 Ti20 O40
  • Reduced Formula: Ba3Ti20O40
  • Formula Anonymous: A3B20C40
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -580.85476232
  • Final energy per atom: -9.219916862222222
  • 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.