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  1. Third-Parties
  2. MatprojStructure
  3. mp-1048025

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-1048025
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 13
  • Number of elements: 4
  • Element list: ['Ba', 'Ti', 'Al', 'O']
  • Chemical System: Al-Ba-O-Ti
  • Density: 5.152981026132425
  • Atomic Density: 0.07239631911918165
  • Unit Cell Volume: 179.56714040390494
  • Molar Volume: 8.318296887561528
  • Full Formula: Ba2 Ti3 Al1 O7
  • Reduced Formula: Ba2Ti3AlO7
  • Formula Anonymous: AB2C3D7
  • Spacegroup Number: 47
  • Spacegroup Symbol: Pmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -102.06839567
  • Final energy per atom: -7.851415051538462
  • 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.