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  1. Third-Parties
  2. MatprojStructure
  3. mp-756489

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-756489
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 3
  • Element list: ['Li', 'Fe', 'S']
  • Chemical System: Fe-Li-S
  • Density: 2.11085025110299
  • Atomic Density: 0.06194001831131707
  • Unit Cell Volume: 355.18232961162005
  • Molar Volume: 9.722536292663145
  • Full Formula: Li12 Fe2 S8
  • Reduced Formula: Li6FeS4
  • Formula Anonymous: AB4C6
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -98.06824037
  • Final energy per atom: -4.457647289545455
  • 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.