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  1. Third-Parties
  2. MatprojStructure
  3. mp-997107

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-997107
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 3
  • Element list: ['Cu', 'O', 'F']
  • Chemical System: Cu-F-O
  • Density: 4.251802266204903
  • Atomic Density: 0.0894158746195128
  • Unit Cell Volume: 89.4695716397343
  • Molar Volume: 6.734979426892299
  • Full Formula: Cu2 O4 F2
  • Reduced Formula: CuO2F
  • Formula Anonymous: ABC2
  • Spacegroup Number: 44
  • Spacegroup Symbol: Imm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -38.4138295
  • Final energy per atom: -4.8017286875
  • 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.