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-94815
  • Created at: Sept. 4, 2022, 2:36 p.m.
  • Last updated at: Sept. 4, 2022, 2:36 p.m.
  • Input Source: JARVIS

Structure:

  • Number of sites: 8
  • Number of elements: 3
  • Element list: ['Ba', 'Cr', 'F']
  • Chemical System: Ba-Cr-F
  • Density: 4.467849464158302
  • Atomic Density: 0.07096556315172653
  • Unit Cell Volume: 112.73073367847103
  • Molar Volume: 8.486004327372815
  • Full Formula: Ba1 Cr1 F6
  • Reduced Formula: BaCrF6
  • Formula Anonymous: ABC6
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m