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  1. Third-Parties
  2. MatprojStructure
  3. mp-1229221

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-1229221
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 5
  • Element list: ['As', 'Se', 'S', 'N', 'F']
  • Chemical System: As-F-N-S-Se
  • Density: 2.8939478002218046
  • Atomic Density: 0.05453803266529995
  • Unit Cell Volume: 1760.2395119228495
  • Molar Volume: 11.042093866784477
  • Full Formula: As8 Se12 S12 N16 F48
  • Reduced Formula: As2Se3S3(NF3)4
  • Formula Anonymous: A2B3C3D4E12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -486.99134236
  • Final energy per atom: -5.072826482916667
  • 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.