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-30692
  • 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: 38
  • Number of elements: 3
  • Element list: ['Ti', 'Al', 'F']
  • Chemical System: Al-F-Ti
  • Density: 2.868059491007758
  • Atomic Density: 0.07203580638393298
  • Unit Cell Volume: 527.5154386065927
  • Molar Volume: 8.359926906215895
  • Full Formula: Ti6 Al2 F30
  • Reduced Formula: Ti3AlF15
  • Formula Anonymous: AB3C15
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m