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  1. Third-Parties
  2. MatprojStructure
  3. mp-1101969

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-1101969
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 2
  • Element list: ['Ti', 'S']
  • Chemical System: S-Ti
  • Density: 3.911617326319758
  • Atomic Density: 0.06309894947139565
  • Unit Cell Volume: 190.1774926607915
  • Molar Volume: 9.543963584892944
  • Full Formula: Ti4 S8
  • Reduced Formula: TiS2
  • Formula Anonymous: AB2
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -80.56908249
  • Final energy per atom: -6.7140902075
  • 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.