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  1. Third-Parties
  2. MatprojStructure
  3. mp-690978

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-690978
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 5
  • Element list: ['La', 'Ti', 'S', 'Cl', 'O']
  • Chemical System: Cl-La-O-S-Ti
  • Density: 4.826887680491147
  • Atomic Density: 0.06530920856291024
  • Unit Cell Volume: 979.9536911912028
  • Molar Volume: 9.22096729161718
  • Full Formula: La10 Ti12 S6 Cl6 O30
  • Reduced Formula: La5Ti6S3(ClO5)3
  • Formula Anonymous: A3B3C5D6E15
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -542.85347462
  • Final energy per atom: -8.4820855409375
  • 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.