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  1. Third-Parties
  2. MatprojStructure
  3. mp-1042464

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-1042464
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 9
  • Number of elements: 5
  • Element list: ['Ba', 'Al', 'Fe', 'Cu', 'O']
  • Chemical System: Al-Ba-Cu-Fe-O
  • Density: 5.325796829360474
  • Atomic Density: 0.07936679427882985
  • Unit Cell Volume: 113.39754971558229
  • Molar Volume: 7.587733402514828
  • Full Formula: Ba1 Al1 Fe1 Cu1 O5
  • Reduced Formula: BaAlFeCuO5
  • Formula Anonymous: ABCDE5
  • Spacegroup Number: 99
  • Spacegroup Symbol: P4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -61.03633336
  • Final energy per atom: -6.781814817777778
  • 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.