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  1. Third-Parties
  2. MatprojStructure
  3. mp-27578

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-27578
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 176
  • Number of elements: 3
  • Element list: ['As', 'S', 'F']
  • Chemical System: As-F-S
  • Density: 2.5104899627292894
  • Atomic Density: 0.05243330219679835
  • Unit Cell Volume: 3356.6453499231793
  • Molar Volume: 11.485335669680023
  • Full Formula: As16 S64 F96
  • Reduced Formula: As(S2F3)2
  • Formula Anonymous: AB4C6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -832.07383451
  • Final energy per atom: -4.727692241534091
  • 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.