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-10963
  • 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: 12
  • Number of elements: 3
  • Element list: ['Ca', 'Cu', 'F']
  • Chemical System: Ca-Cu-F
  • Density: 3.890110076525453
  • Atomic Density: 0.07825554553019798
  • Unit Cell Volume: 153.34376520791525
  • Molar Volume: 7.695481156253803
  • Full Formula: Ca2 Cu2 F8
  • Reduced Formula: CaCuF4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 140
  • Spacegroup Symbol: I4/mcm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm