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  1. Third-Parties
  2. MatprojStructure
  3. mp-768360

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-768360
  • 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: 36
  • Number of elements: 3
  • Element list: ['Li', 'Fe', 'S']
  • Chemical System: Fe-Li-S
  • Density: 2.629882937396606
  • Atomic Density: 0.05465969526414914
  • Unit Cell Volume: 658.6205763867863
  • Molar Volume: 11.017516162315442
  • Full Formula: Li12 Fe8 S16
  • Reduced Formula: Li3(FeS2)2
  • Formula Anonymous: A2B3C4
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -191.53327543
  • Final energy per atom: -5.320368761944445
  • 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.