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-37044
  • 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: 4
  • Number of elements: 3
  • Element list: ['Ti', 'Fe', 'As']
  • Chemical System: As-Fe-Ti
  • Density: 7.971711725816822
  • Atomic Density: 0.08189535442057662
  • Unit Cell Volume: 48.842819330848144
  • Molar Volume: 7.353458328140413
  • Full Formula: Ti1 Fe2 As1
  • Reduced Formula: TiFe2As
  • Formula Anonymous: ABC2
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m