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  1. Third-Parties
  2. MatprojStructure
  3. mp-556399

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-556399
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 92
  • Number of elements: 4
  • Element list: ['La', 'Ti', 'I', 'O']
  • Chemical System: I-La-O-Ti
  • Density: 4.8969893718075115
  • Atomic Density: 0.0629618091364069
  • Unit Cell Volume: 1461.203247840001
  • Molar Volume: 9.564751779849622
  • Full Formula: La4 Ti4 I20 O64
  • Reduced Formula: LaTiI5O16
  • Formula Anonymous: ABC5D16
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -540.53299199
  • Final energy per atom: -5.875358608586957
  • 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.