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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227524

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-1227524
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 4
  • Element list: ['Ba', 'Ti', 'I', 'O']
  • Chemical System: Ba-I-O-Ti
  • Density: 4.688377730488108
  • Atomic Density: 0.05945892425277347
  • Unit Cell Volume: 437.27666328889603
  • Molar Volume: 10.128236989957141
  • Full Formula: Ba1 Ti1 I6 O18
  • Reduced Formula: BaTi(IO3)6
  • Formula Anonymous: ABC6D18
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -143.19181308
  • Final energy per atom: -5.507377426153846
  • 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.