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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214621

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-1214621
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 4
  • Element list: ['Ba', 'Ta', 'Ti', 'O']
  • Chemical System: Ba-O-Ta-Ti
  • Density: 5.470746570381218
  • Atomic Density: 0.0754623810697887
  • Unit Cell Volume: 848.1046992250599
  • Molar Volume: 7.980321684298084
  • Full Formula: Ba6 Ta4 Ti12 O42
  • Reduced Formula: Ba3Ta2Ti6O21
  • Formula Anonymous: A2B3C6D21
  • Spacegroup Number: 193
  • Spacegroup Symbol: P6_3/mcm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -577.0123802500001
  • Final energy per atom: -9.015818441406251
  • 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.