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  1. Third-Parties
  2. MatprojStructure
  3. mp-685300

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-685300
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 82
  • Number of elements: 3
  • Element list: ['Ti', 'P', 'S']
  • Chemical System: P-S-Ti
  • Density: 1.987066406729827
  • Atomic Density: 0.035834248387585636
  • Unit Cell Volume: 2288.313657735541
  • Molar Volume: 16.805545060870596
  • Full Formula: Ti8 P16 S58
  • Reduced Formula: Ti4P8S29
  • Formula Anonymous: A4B8C29
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -460.11540379
  • Final energy per atom: -5.611163460853659
  • 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.