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  1. Third-Parties
  2. MatprojStructure
  3. mp-769399

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-769399
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 3
  • Element list: ['Ba', 'Ta', 'O']
  • Chemical System: Ba-O-Ta
  • Density: 7.7852120561400895
  • Atomic Density: 0.07232954046421779
  • Unit Cell Volume: 442.41951206410266
  • Molar Volume: 8.325976801939202
  • Full Formula: Ba2 Ta8 O22
  • Reduced Formula: BaTa4O11
  • Formula Anonymous: AB4C11
  • Spacegroup Number: 182
  • Spacegroup Symbol: P6_322
  • Crystal System: hexagonal
  • Pointgroup: 622

Thermodynamics:

  • Final energy: -316.18919411
  • Final energy per atom: -9.8809123159375
  • 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.