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  1. Third-Parties
  2. MatprojStructure
  3. mp-677222

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-677222
  • 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: 29
  • Number of elements: 5
  • Element list: ['Ba', 'La', 'Ti', 'Nb', 'O']
  • Chemical System: Ba-La-Nb-O-Ti
  • Density: 6.028500338308067
  • Atomic Density: 0.07514518343878812
  • Unit Cell Volume: 385.91961151605767
  • Molar Volume: 8.014007664117987
  • Full Formula: Ba3 La3 Ti4 Nb1 O18
  • Reduced Formula: Ba3La3Ti4NbO18
  • Formula Anonymous: AB3C3D4E18
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -253.96298215000004
  • Final energy per atom: -8.757344212068967
  • 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.