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  1. Third-Parties
  2. MatprojStructure
  3. mp-557331

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-557331
  • 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: 48
  • Number of elements: 4
  • Element list: ['Fe', 'S', 'N', 'Cl']
  • Chemical System: Cl-Fe-N-S
  • Density: 1.9022010242768268
  • Atomic Density: 0.03967316532261154
  • Unit Cell Volume: 1209.8858160088027
  • Molar Volume: 15.179380599025983
  • Full Formula: Fe4 S16 N16 Cl12
  • Reduced Formula: FeS4N4Cl3
  • Formula Anonymous: AB3C4D4
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -264.6758387
  • Final energy per atom: -5.514079972916666
  • 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.