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  1. Third-Parties
  2. MatprojStructure
  3. mp-2779

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-2779
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 2
  • Element list: ['Fe', 'S']
  • Chemical System: Fe-S
  • Density: 5.094471969029963
  • Atomic Density: 0.06979780981907638
  • Unit Cell Volume: 343.85033086583445
  • Molar Volume: 8.627979553527616
  • Full Formula: Fe12 S12
  • Reduced Formula: FeS
  • Formula Anonymous: AB
  • Spacegroup Number: 190
  • Spacegroup Symbol: P-62c
  • Crystal System: hexagonal
  • Pointgroup: -62m

Thermodynamics:

  • Final energy: -162.27885413
  • Final energy per atom: -6.761618922083334
  • 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.