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  1. Third-Parties
  2. MatprojStructure
  3. mp-1101258

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-1101258
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 9
  • Number of elements: 2
  • Element list: ['Ti', 'S']
  • Chemical System: S-Ti
  • Density: 2.7282007137692332
  • Atomic Density: 0.04400905932889769
  • Unit Cell Volume: 204.50334856601503
  • Molar Volume: 13.683866121732075
  • Full Formula: Ti3 S6
  • Reduced Formula: TiS2
  • Formula Anonymous: AB2
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -62.95759273
  • Final energy per atom: -6.995288081111111
  • 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.