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-99919
  • 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: 4
  • Number of elements: 3
  • Element list: ['Ti', 'Cr', 'S']
  • Chemical System: Cr-S-Ti
  • Density: 4.534892977406049
  • Atomic Density: 0.06661198270149755
  • Unit Cell Volume: 60.04925597132951
  • Molar Volume: 9.040626799815422
  • Full Formula: Ti1 Cr1 S2
  • Reduced Formula: TiCrS2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1