Download Simmate

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

learn more

Entry Data

Table mix-ins: ['Structure'] Extra columns: ['energy_above_hull']

Base Information:

  • Database Entry ID: jvasp-30513
  • Created at: Sept. 4, 2022, 2:37 p.m.
  • Last updated at: Sept. 4, 2022, 2:37 p.m.
  • Input Source: JARVIS

Structure:

  • Number of sites: 8
  • Number of elements: 3
  • Element list: ['Cu', 'O', 'F']
  • Chemical System: Cu-F-O
  • Density: 4.378918382906484
  • Atomic Density: 0.09208914069386702
  • Unit Cell Volume: 86.87234933155139
  • Molar Volume: 6.53946894783118
  • Full Formula: Cu2 O4 F2
  • Reduced Formula: CuO2F
  • Formula Anonymous: ABC2
  • Spacegroup Number: 20
  • Spacegroup Symbol: C222_1
  • Crystal System: orthorhombic
  • Pointgroup: 222