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: 8
  • 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: 20
  • Number of elements: 3
  • Element list: ['Ca', 'Ti', 'O']
  • Chemical System: Ca-O-Ti
  • Density: 4.0273314604888535
  • Atomic Density: 0.08920327368570706
  • Unit Cell Volume: 224.20701812432
  • Molar Volume: 6.7510311126226314
  • Full Formula: Ca4 Ti4 O12
  • Reduced Formula: CaTiO3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm