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  1. Third-Parties
  2. MatprojStructure
  3. mp-644497

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-644497
  • Created at: Sept. 4, 2022, 2:43 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: ['Ba', 'Ti', 'O']
  • Chemical System: Ba-O-Ti
  • Density: 3.4715162776032877
  • Atomic Density: 0.044825598115166135
  • Unit Cell Volume: 111.54340845946945
  • Molar Volume: 13.434602131861993
  • Full Formula: Ba1 Ti1 O3
  • Reduced Formula: BaTiO3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 38
  • Spacegroup Symbol: Amm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -38.54837687
  • Final energy per atom: -7.709675374
  • 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.