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  1. Third-Parties
  2. MatprojStructure
  3. mp-1041926

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-1041926
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 4
  • Element list: ['Ba', 'Ti', 'Al', 'O']
  • Chemical System: Al-Ba-O-Ti
  • Density: 5.272377614179373
  • Atomic Density: 0.07754525300600143
  • Unit Cell Volume: 180.53974237361123
  • Molar Volume: 7.76596958105731
  • Full Formula: Ba2 Ti3 Al1 O8
  • Reduced Formula: Ba2Ti3AlO8
  • Formula Anonymous: AB2C3D8
  • Spacegroup Number: 123
  • Spacegroup Symbol: P4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -113.1393552
  • Final energy per atom: -8.081382514285714
  • 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.