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-87047
  • Created at: Sept. 4, 2022, 2:35 p.m.
  • Last updated at: Sept. 4, 2022, 2:35 p.m.
  • Input Source: JARVIS

Structure:

  • Number of sites: 12
  • Number of elements: 3
  • Element list: ['Ca', 'Ni', 'B']
  • Chemical System: B-Ca-Ni
  • Density: 5.664586036490145
  • Atomic Density: 0.0740633174313092
  • Unit Cell Volume: 162.02352819436592
  • Molar Volume: 8.131070776819168
  • Full Formula: Ca3 Ni7 B2
  • Reduced Formula: Ca3Ni7B2
  • Formula Anonymous: A2B3C7
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m