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-113211
  • Created at: Sept. 4, 2022, 2:38 p.m.
  • Last updated at: Sept. 4, 2022, 2:38 p.m.
  • Input Source: JARVIS

Structure:

  • Number of sites: 12
  • Number of elements: 3
  • Element list: ['Cr', 'O', 'F']
  • Chemical System: Cr-F-O
  • Density: 4.575947078532703
  • Atomic Density: 0.09503078864068427
  • Unit Cell Volume: 126.27486493216998
  • Molar Volume: 6.3370417589292956
  • Full Formula: Cr4 O4 F4
  • Reduced Formula: CrOF
  • Formula Anonymous: ABC
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m