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  1. Third-Parties
  2. MatprojStructure
  3. mp-558687

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-558687
  • 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: 68
  • Number of elements: 5
  • Element list: ['As', 'C', 'S', 'O', 'F']
  • Chemical System: As-C-F-O-S
  • Density: 2.4481616652902773
  • Atomic Density: 0.06560122520287556
  • Unit Cell Volume: 1036.5660060419007
  • Molar Volume: 9.179921169728436
  • Full Formula: As4 C8 S8 O12 F36
  • Reduced Formula: AsC2S2(OF3)3
  • Formula Anonymous: AB2C2D3E9
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -370.03017134
  • Final energy per atom: -5.4416201667647055
  • 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.