Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-997035

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-997035
  • 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: 8
  • Number of elements: 3
  • Element list: ['Cu', 'O', 'F']
  • Chemical System: Cu-F-O
  • Density: 3.6348168681044473
  • Atomic Density: 0.07644060306534832
  • Unit Cell Volume: 104.6564218385467
  • Molar Volume: 7.878196296870828
  • Full Formula: Cu2 O4 F2
  • Reduced Formula: CuO2F
  • Formula Anonymous: ABC2
  • Spacegroup Number: 20
  • Spacegroup Symbol: C222_1
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -38.82869093
  • Final energy per atom: -4.85358636625
  • 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.