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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198235

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-1198235
  • 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: 136
  • Number of elements: 6
  • Element list: ['Tl', 'H', 'C', 'S', 'O', 'F']
  • Chemical System: C-F-H-O-S-Tl
  • Density: 2.4983903624661115
  • Atomic Density: 0.07249517416205364
  • Unit Cell Volume: 1875.986940813322
  • Molar Volume: 8.306953986396776
  • Full Formula: Tl4 H24 C12 S12 O48 F36
  • Reduced Formula: TlH6C3S3(O4F3)3
  • Formula Anonymous: AB3C3D6E9F12
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -777.11839844
  • Final energy per atom: -5.714105870882353
  • 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.