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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197012

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-1197012
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 6
  • Element list: ['As', 'P', 'H', 'Cl', 'O', 'F']
  • Chemical System: As-Cl-F-H-O-P
  • Density: 2.2727017734419226
  • Atomic Density: 0.05183504452839564
  • Unit Cell Volume: 1003.1823156149504
  • Molar Volume: 11.617894447261497
  • Full Formula: As4 P4 H4 Cl12 O4 F24
  • Reduced Formula: AsPHCl3OF6
  • Formula Anonymous: ABCDE3F6
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -247.96750599
  • Final energy per atom: -4.768605884423077
  • 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.