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  1. Third-Parties
  2. MatprojStructure
  3. mp-743577

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-743577
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 35
  • Number of elements: 6
  • Element list: ['Fe', 'H', 'C', 'S', 'O', 'F']
  • Chemical System: C-F-Fe-H-O-S
  • Density: 1.7863658078414293
  • Atomic Density: 0.08148486810482966
  • Unit Cell Volume: 429.5276020447473
  • Molar Volume: 7.390501942339235
  • Full Formula: Fe1 H12 C2 S2 O12 F6
  • Reduced Formula: FeH12C2S2(O2F)6
  • Formula Anonymous: AB2C2D6E12F12
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -200.77240678
  • Final energy per atom: -5.736354479428572
  • 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.