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  1. Third-Parties
  2. MatprojStructure
  3. mp-555728

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-555728
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 6
  • Element list: ['H', 'C', 'S', 'N', 'O', 'F']
  • Chemical System: C-F-H-N-O-S
  • Density: 1.5416703412995072
  • Atomic Density: 0.08145629827735348
  • Unit Cell Volume: 883.9095505524276
  • Molar Volume: 7.393094072965354
  • Full Formula: H24 C12 S4 N12 O8 F12
  • Reduced Formula: H6C3SN3O2F3
  • Formula Anonymous: AB2C3D3E3F6
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -422.2208682
  • Final energy per atom: -5.8641787249999995
  • 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.