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  1. Third-Parties
  2. MatprojStructure
  3. mp-554012

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-554012
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 4
  • Element list: ['S', 'Cl', 'O', 'F']
  • Chemical System: Cl-F-O-S
  • Density: 1.8859124251772865
  • Atomic Density: 0.04791465475618998
  • Unit Cell Volume: 834.8176607665632
  • Molar Volume: 12.568473655175433
  • Full Formula: S8 Cl8 O16 F8
  • Reduced Formula: SClO2F
  • Formula Anonymous: ABCD2
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -207.23624052
  • Final energy per atom: -5.1809060129999995
  • 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.