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  1. Third-Parties
  2. MatprojStructure
  3. mp-3828

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-3828
  • 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: 3
  • Element list: ['Ba', 'Al', 'O']
  • Chemical System: Al-Ba-O
  • Density: 3.929005811681216
  • Atomic Density: 0.06487864364917868
  • Unit Cell Volume: 215.78749512247595
  • Molar Volume: 9.282161927681168
  • Full Formula: Ba2 Al4 O8
  • Reduced Formula: BaAl2O4
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 182
  • Spacegroup Symbol: P6_322
  • Crystal System: hexagonal
  • Pointgroup: 622

Thermodynamics:

  • Final energy: -106.62695359
  • Final energy per atom: -7.6162109707142855
  • 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.