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-94735
  • Created at: Sept. 4, 2022, 2:35 p.m.
  • Last updated at: Sept. 4, 2022, 2:35 p.m.
  • Input Source: JARVIS

Structure:

  • Number of sites: 8
  • Number of elements: 3
  • Element list: ['Ca', 'Mg', 'Ti']
  • Chemical System: Ca-Mg-Ti
  • Density: 2.073614274849876
  • Atomic Density: 0.042733729609775985
  • Unit Cell Volume: 187.20575229572003
  • Molar Volume: 14.09224239258149
  • Full Formula: Ca1 Mg6 Ti1
  • Reduced Formula: CaMg6Ti
  • Formula Anonymous: ABC6
  • Spacegroup Number: 123
  • Spacegroup Symbol: P4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm