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  1. Third-Parties
  2. MatprojStructure
  3. mp-1208924

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-1208924
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 140
  • Number of elements: 4
  • Element list: ['Ti', 'S', 'Cl', 'O']
  • Chemical System: Cl-O-S-Ti
  • Density: 2.008951964365774
  • Atomic Density: 0.035590530795786446
  • Unit Cell Volume: 3933.630571662465
  • Molar Volume: 16.920626428850454
  • Full Formula: Ti16 S96 Cl24 O4
  • Reduced Formula: Ti4S24Cl6O
  • Formula Anonymous: AB4C6D24
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -750.73656037
  • Final energy per atom: -5.362404002642857
  • 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.