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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204738

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-1204738
  • 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: 108
  • Number of elements: 5
  • Element list: ['Fe', 'As', 'S', 'O', 'F']
  • Chemical System: As-F-Fe-O-S
  • Density: 2.388224239855536
  • Atomic Density: 0.05628444212712476
  • Unit Cell Volume: 1918.8250947938654
  • Molar Volume: 10.699476680249075
  • Full Formula: Fe4 As8 S16 O32 F48
  • Reduced Formula: FeAs2S4(O2F3)4
  • Formula Anonymous: AB2C4D8E12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -603.71381118
  • Final energy per atom: -5.589942696111111
  • 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.