Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
Table mix-ins: ['Structure'] Extra columns: ['mineral_name', 'aflow_id', 'pearson_symbol', 'strukturbericht_symbol', 'nsites_wyckoff']

Base Information:

  • Database Entry ID: 36
  • Created at: Sept. 4, 2022, 2:35 p.m.
  • Last updated at: Sept. 4, 2022, 2:35 p.m.
  • Input Source: AFLOW Prototypes

Structure:

  • Number of sites: 16
  • Number of elements: 2
  • Element list: ['Ba', 'S']
  • Chemical System: Ba-S
  • Density: 4.012263914654057
  • Atomic Density: 0.04138782310645742
  • Unit Cell Volume: 386.58713600000004
  • Molar Volume: 14.550513431232897
  • Full Formula: Ba4 S12
  • Reduced Formula: BaS3
  • Formula Anonymous: AB3
  • Spacegroup Number: 18
  • Spacegroup Symbol: P2_12_12
  • Crystal System: orthorhombic
  • Pointgroup: 222