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  1. Third-Parties
  2. MatprojStructure
  3. mp-775931

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-775931
  • 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: 40
  • Number of elements: 3
  • Element list: ['Li', 'Fe', 'S']
  • Chemical System: Fe-Li-S
  • Density: 2.4531257074688657
  • Atomic Density: 0.05518227779442744
  • Unit Cell Volume: 724.8704040274209
  • Molar Volume: 10.913179014528001
  • Full Formula: Li16 Fe8 S16
  • Reduced Formula: Li2FeS2
  • Formula Anonymous: AB2C2
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -207.93514252
  • Final energy per atom: -5.198378563
  • 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.