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  1. Third-Parties
  2. MatprojStructure
  3. mp-693773

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-693773
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 98
  • Number of elements: 6
  • Element list: ['Sc', 'H', 'C', 'S', 'O', 'F']
  • Chemical System: C-F-H-O-S-Sc
  • Density: 1.7604953680348352
  • Atomic Density: 0.08164504937224427
  • Unit Cell Volume: 1200.3177259797908
  • Molar Volume: 7.376002349564703
  • Full Formula: Sc2 H32 C6 S6 O34 F18
  • Reduced Formula: ScH16C3S3O17F9
  • Formula Anonymous: AB3C3D9E16F17
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -566.11169654
  • Final energy per atom: -5.776649964693878
  • 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.