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  1. Third-Parties
  2. MatprojStructure
  3. mp-226

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-226
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 2
  • Element list: ['Fe', 'S']
  • Chemical System: Fe-S
  • Density: 5.0500932135862175
  • Atomic Density: 0.07604677356244255
  • Unit Cell Volume: 157.79762161963012
  • Molar Volume: 7.918995741555265
  • Full Formula: Fe4 S8
  • Reduced Formula: FeS2
  • Formula Anonymous: AB2
  • Spacegroup Number: 205
  • Spacegroup Symbol: Pa-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -77.05790479
  • Final energy per atom: -6.421492065833333
  • 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.