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-9409
  • 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: 10
  • Number of elements: 3
  • Element list: ['Ca', 'Ti', 'O']
  • Chemical System: Ca-O-Ti
  • Density: 3.9673620464195376
  • Atomic Density: 0.08787498270482333
  • Unit Cell Volume: 113.79803093208592
  • Molar Volume: 6.853077604838554
  • Full Formula: Ca2 Ti2 O6
  • Reduced Formula: CaTiO3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 140
  • Spacegroup Symbol: I4/mcm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm