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-58574
  • Created at: Sept. 4, 2022, 2:38 p.m.
  • Last updated at: Sept. 4, 2022, 2:38 p.m.
  • Input Source: JARVIS

Structure:

  • Number of sites: 14
  • Number of elements: 3
  • Element list: ['Ca', 'Ti', 'O']
  • Chemical System: Ca-O-Ti
  • Density: 4.365171891447339
  • Atomic Density: 0.09209455254744037
  • Unit Cell Volume: 152.0176776230953
  • Molar Volume: 6.5390846618184435
  • Full Formula: Ca2 Ti4 O8
  • Reduced Formula: CaTi2O4
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm