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  1. Third-Parties
  2. MatprojStructure
  3. mp-30075

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-30075
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 13
  • Number of elements: 3
  • Element list: ['Ti', 'Fe', 'S']
  • Chemical System: Fe-S-Ti
  • Density: 3.7944233386714137
  • Atomic Density: 0.058959450638061794
  • Unit Cell Volume: 220.4905211855508
  • Molar Volume: 10.214038114039608
  • Full Formula: Ti4 Fe1 S8
  • Reduced Formula: Ti4FeS8
  • Formula Anonymous: AB4C8
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -92.87835991
  • Final energy per atom: -7.144489223846154
  • 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.