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-8101
  • 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: 5
  • Number of elements: 3
  • Element list: ['Ca', 'Ti', 'O']
  • Chemical System: Ca-O-Ti
  • Density: 3.874361806447801
  • Atomic Density: 0.08581507630267478
  • Unit Cell Volume: 58.26482030225911
  • Molar Volume: 7.017578984326202
  • Full Formula: Ca1 Ti1 O3
  • Reduced Formula: CaTiO3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 221
  • Spacegroup Symbol: Pm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m