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-120818
  • 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: 3
  • Number of elements: 3
  • Element list: ['Ba', 'B', 'F']
  • Chemical System: B-Ba-F
  • Density: 3.503325149028603
  • Atomic Density: 0.03786880077383837
  • Unit Cell Volume: 79.22088734514529
  • Molar Volume: 15.90264449081892
  • Full Formula: Ba1 B1 F1
  • Reduced Formula: BaBF
  • Formula Anonymous: ABC
  • Spacegroup Number: 38
  • Spacegroup Symbol: Amm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2