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-4822
  • 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: 4
  • Number of elements: 3
  • Element list: ['Tl', 'Fe', 'S']
  • Chemical System: Fe-S-Tl
  • Density: 6.419908175207642
  • Atomic Density: 0.04767763391377472
  • Unit Cell Volume: 83.89678076798072
  • Molar Volume: 12.63095557739102
  • Full Formula: Tl1 Fe1 S2
  • Reduced Formula: TlFeS2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 119
  • Spacegroup Symbol: I-4m2
  • Crystal System: tetragonal
  • Pointgroup: -4m2