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-27525
  • 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: 24
  • Number of elements: 3
  • Element list: ['Ba', 'Al', 'S']
  • Chemical System: Al-Ba-S
  • Density: 2.842663564973911
  • Atomic Density: 0.04373503836495174
  • Unit Cell Volume: 548.7590933322023
  • Molar Volume: 13.769602097402082
  • Full Formula: Ba2 Al8 S14
  • Reduced Formula: BaAl4S7
  • Formula Anonymous: AB4C7
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2