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  1. Third-Parties
  2. MatprojStructure
  3. mp-555329

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-555329
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 6
  • Element list: ['C', 'Se', 'S', 'N', 'O', 'F']
  • Chemical System: C-F-N-O-S-Se
  • Density: 2.7145731328545413
  • Atomic Density: 0.05789617281212423
  • Unit Cell Volume: 898.1595410242818
  • Molar Volume: 10.401621501894654
  • Full Formula: C4 Se8 S8 N8 O12 F12
  • Reduced Formula: CSe2S2N2(OF)3
  • Formula Anonymous: AB2C2D2E3F3
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -298.29345703
  • Final energy per atom: -5.736412635192308
  • 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.