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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204119

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-1204119
  • 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: 60
  • Number of elements: 5
  • Element list: ['C', 'S', 'N', 'O', 'F']
  • Chemical System: C-F-N-O-S
  • Density: 1.9787220279826687
  • Atomic Density: 0.06380318215135704
  • Unit Cell Volume: 940.3919675615091
  • Molar Volume: 9.438621330381268
  • Full Formula: C8 S8 N4 O16 F24
  • Reduced Formula: C2S2N(O2F3)2
  • Formula Anonymous: AB2C2D4E6
  • Spacegroup Number: 56
  • Spacegroup Symbol: Pccn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -346.882717
  • Final energy per atom: -5.781378616666667
  • 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.