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  1. Third-Parties
  2. MatprojStructure
  3. mp-850083

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-850083
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 2
  • Element list: ['Fe', 'S']
  • Chemical System: Fe-S
  • Density: 2.0308057111291875
  • Atomic Density: 0.028685625852080114
  • Unit Cell Volume: 627.4919743016429
  • Molar Volume: 20.993583305637756
  • Full Formula: Fe8 S10
  • Reduced Formula: Fe4S5
  • Formula Anonymous: A4B5
  • Spacegroup Number: 75
  • Spacegroup Symbol: P4
  • Crystal System: tetragonal
  • Pointgroup: 4

Thermodynamics:

  • Final energy: -122.18901108
  • Final energy per atom: -6.788278393333333
  • 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.