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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228598

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-1228598
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 27
  • Number of elements: 4
  • Element list: ['Ba', 'Sc', 'Al', 'O']
  • Chemical System: Al-Ba-O-Sc
  • Density: 4.888598529134647
  • Atomic Density: 0.06211102430764315
  • Unit Cell Volume: 434.70543757684385
  • Molar Volume: 9.695767904537579
  • Full Formula: Ba6 Sc3 Al3 O15
  • Reduced Formula: Ba2ScAlO5
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -207.00228502
  • Final energy per atom: -7.666751297037036
  • 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.