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  1. Third-Parties
  2. MatprojStructure
  3. mp-752944

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-752944
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 3
  • Element list: ['Cr', 'O', 'F']
  • Chemical System: Cr-F-O
  • Density: 3.535794000583721
  • Atomic Density: 0.0734294533087594
  • Unit Cell Volume: 163.4221618066782
  • Molar Volume: 8.201260514194267
  • Full Formula: Cr4 O4 F4
  • Reduced Formula: CrOF
  • Formula Anonymous: ABC
  • Spacegroup Number: 59
  • Spacegroup Symbol: Pmmn1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -97.8850219
  • Final energy per atom: -8.157085158333333
  • 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.