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  1. Third-Parties
  2. MatprojStructure
  3. mp-554592

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-554592
  • 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: 18
  • Number of elements: 5
  • Element list: ['Cs', 'C', 'S', 'O', 'F']
  • Chemical System: C-Cs-F-O-S
  • Density: 2.780377546858415
  • Atomic Density: 0.05344256014746941
  • Unit Cell Volume: 336.81021175502815
  • Molar Volume: 11.268436136634369
  • Full Formula: Cs2 C2 S2 O6 F6
  • Reduced Formula: CsCS(OF)3
  • Formula Anonymous: ABCD3E3
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -105.9098879
  • Final energy per atom: -5.8838826611111115
  • 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.