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  1. Third-Parties
  2. MatprojStructure
  3. mp-1147541

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-1147541
  • 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: 19
  • Number of elements: 4
  • Element list: ['Cu', 'As', 'O', 'F']
  • Chemical System: As-Cu-F-O
  • Density: 4.4359087337625995
  • Atomic Density: 0.07247630129738822
  • Unit Cell Volume: 262.15465827979125
  • Molar Volume: 8.309117121318959
  • Full Formula: Cu3 As4 O6 F6
  • Reduced Formula: Cu3As4(OF)6
  • Formula Anonymous: A3B4C6D6
  • Spacegroup Number: 217
  • Spacegroup Symbol: I-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -104.32147191
  • Final energy per atom: -5.490603784736842
  • 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.