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  1. Third-Parties
  2. MatprojStructure
  3. mp-554370

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-554370
  • 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: 18
  • Number of elements: 4
  • Element list: ['Ti', 'S', 'Cl', 'O']
  • Chemical System: Cl-O-S-Ti
  • Density: 1.966946819944717
  • Atomic Density: 0.034539861600610365
  • Unit Cell Volume: 521.1370041992848
  • Molar Volume: 17.435335525182246
  • Full Formula: Ti2 S2 Cl12 O2
  • Reduced Formula: TiSCl6O
  • Formula Anonymous: ABCD6
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -85.13728988000001
  • Final energy per atom: -4.729849437777778
  • 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.