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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228536

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-1228536
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 4
  • Element list: ['Ba', 'Ti', 'Fe', 'O']
  • Chemical System: Ba-Fe-O-Ti
  • Density: 5.788021086364911
  • Atomic Density: 0.07348027102481816
  • Unit Cell Volume: 408.2728544899817
  • Molar Volume: 8.195588660752225
  • Full Formula: Ba6 Ti3 Fe3 O18
  • Reduced Formula: Ba2TiFeO6
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 156
  • Spacegroup Symbol: P3m1
  • Crystal System: trigonal
  • Pointgroup: 3m1

Thermodynamics:

  • Final energy: -234.18156326
  • Final energy per atom: -7.806052108666666
  • 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.