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  1. Third-Parties
  2. MatprojStructure
  3. mp-551403

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-551403
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 5
  • Element list: ['Ba', 'Fe', 'S', 'O', 'F']
  • Chemical System: Ba-F-Fe-O-S
  • Density: 4.912043456610995
  • Atomic Density: 0.05277400939619462
  • Unit Cell Volume: 341.0769847874762
  • Molar Volume: 11.41118673548089
  • Full Formula: Ba4 Fe4 S4 O2 F4
  • Reduced Formula: Ba2Fe2S2OF2
  • Formula Anonymous: AB2C2D2E2
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -118.43107061
  • Final energy per atom: -6.5795039227777785
  • 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.