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  1. Third-Parties
  2. MatprojStructure
  3. mp-560986

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-560986
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 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: 3.070652258801659
  • Atomic Density: 0.054533575729798216
  • Unit Cell Volume: 1760.383373275553
  • Molar Volume: 11.04299631815521
  • Full Formula: As8 Se16 S8 N16 F48
  • Reduced Formula: AsSe2S(NF3)2
  • Formula Anonymous: ABC2D2E6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -484.2768499
  • Final energy per atom: -5.044550519791667
  • 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.