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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198257

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-1198257
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 5
  • Element list: ['As', 'C', 'Cl', 'O', 'F']
  • Chemical System: As-C-Cl-F-O
  • Density: 2.3079546879933885
  • Atomic Density: 0.05260241612067866
  • Unit Cell Volume: 608.3370757454695
  • Molar Volume: 11.448410936456249
  • Full Formula: As4 C4 Cl4 O8 F12
  • Reduced Formula: AsCClO2F3
  • Formula Anonymous: ABCD2E3
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -169.63748743000002
  • Final energy per atom: -5.301171482187501
  • 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.