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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198517

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-1198517
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 172
  • Number of elements: 6
  • Element list: ['Hg', 'H', 'C', 'S', 'O', 'F']
  • Chemical System: C-F-H-Hg-O-S
  • Density: 3.554634735065107
  • Atomic Density: 0.06815106462895767
  • Unit Cell Volume: 2523.8050342491124
  • Molar Volume: 8.836458818049287
  • Full Formula: Hg16 H36 C16 S12 O56 F36
  • Reduced Formula: Hg4H9C4S3O14F9
  • Formula Anonymous: A3B4C4D9E9F14
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -907.95206114
  • Final energy per atom: -5.278791053139535
  • 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.