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  1. Third-Parties
  2. MatprojStructure
  3. mp-566548

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-566548
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 92
  • Number of elements: 3
  • Element list: ['Ba', 'Fe', 'O']
  • Chemical System: Ba-Fe-O
  • Density: 5.02581541336952
  • Atomic Density: 0.08842332992509315
  • Unit Cell Volume: 1040.4493935925823
  • Molar Volume: 6.8105790237730135
  • Full Formula: Ba2 Fe36 O54
  • Reduced Formula: Ba(Fe2O3)9
  • Formula Anonymous: AB18C27
  • Spacegroup Number: 194
  • Spacegroup Symbol: P6_3/mmc
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -729.78110924
  • Final energy per atom: -7.932403361304347
  • 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.