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  1. Third-Parties
  2. MatprojStructure
  3. mp-29298

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-29298
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 94
  • Number of elements: 3
  • Element list: ['Ba', 'Ti', 'O']
  • Chemical System: Ba-O-Ti
  • Density: 4.4770765473904754
  • Atomic Density: 0.0767270783844428
  • Unit Cell Volume: 1225.1215865279116
  • Molar Volume: 7.848781534240004
  • Full Formula: Ba8 Ti26 O60
  • Reduced Formula: Ba4Ti13O30
  • Formula Anonymous: A4B13C30
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -849.0260584800001
  • Final energy per atom: -9.032192111489362
  • 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.