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  1. Third-Parties
  2. MatprojStructure
  3. mp-697077

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-697077
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 6
  • Element list: ['As', 'H', 'C', 'N', 'O', 'F']
  • Chemical System: As-C-F-H-N-O
  • Density: 2.505492563894198
  • Atomic Density: 0.08297530411913955
  • Unit Cell Volume: 385.6569173166634
  • Molar Volume: 7.257750753589464
  • Full Formula: As2 H6 C2 N2 O2 F18
  • Reduced Formula: AsH3CNOF9
  • Formula Anonymous: ABCDE3F9
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -167.32265797
  • Final energy per atom: -5.2288330615625
  • 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.