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  1. Third-Parties
  2. MatprojStructure
  3. mp-777742

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-777742
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 3
  • Element list: ['Li', 'Fe', 'S']
  • Chemical System: Fe-Li-S
  • Density: 2.4070266946542085
  • Atomic Density: 0.05869860815389153
  • Unit Cell Volume: 477.0130141176727
  • Molar Volume: 10.259426840601758
  • Full Formula: Li12 Fe4 S12
  • Reduced Formula: Li3FeS3
  • Formula Anonymous: AB3C3
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -137.66987818
  • Final energy per atom: -4.916781363571429
  • 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.