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-57546
  • 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: 12
  • Number of elements: 4
  • Element list: ['Ba', 'In', 'Cl', 'O']
  • Chemical System: Ba-Cl-In-O
  • Density: 5.687600620958583
  • Atomic Density: 0.051862208960650975
  • Unit Cell Volume: 231.38235413583462
  • Molar Volume: 11.611809216551368
  • Full Formula: Ba3 In2 Cl2 O5
  • Reduced Formula: Ba3In2Cl2O5
  • Formula Anonymous: A2B2C3D5
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm