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  1. Third-Parties
  2. MatprojStructure
  3. mp-677212

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-677212
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 66
  • Number of elements: 5
  • Element list: ['Ba', 'Li', 'Ta', 'Ti', 'O']
  • Chemical System: Ba-Li-O-Ta-Ti
  • Density: 5.930844449998505
  • Atomic Density: 0.07668009334225602
  • Unit Cell Volume: 860.7188270548106
  • Molar Volume: 7.853590805009341
  • Full Formula: Ba6 Li2 Ta6 Ti10 O42
  • Reduced Formula: Ba3LiTa3Ti5O21
  • Formula Anonymous: AB3C3D5E21
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -601.1520216900001
  • Final energy per atom: -9.108363965
  • 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.