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  1. Third-Parties
  2. MatprojStructure
  3. mp-556659

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-556659
  • 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: 52
  • Number of elements: 4
  • Element list: ['La', 'Ti', 'Cl', 'O']
  • Chemical System: Cl-La-O-Ti
  • Density: 4.575162410697976
  • Atomic Density: 0.050744713653035026
  • Unit Cell Volume: 1024.7372830901745
  • Molar Volume: 11.86752338613269
  • Full Formula: La12 Ti4 Cl20 O16
  • Reduced Formula: La3TiCl5O4
  • Formula Anonymous: AB3C4D5
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -381.16606623
  • Final energy per atom: -7.330116658269231
  • 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.