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-32165
  • 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: 20
  • Number of elements: 3
  • Element list: ['Zr', 'Pb', 'S']
  • Chemical System: Pb-S-Zr
  • Density: 5.421287962539491
  • Atomic Density: 0.04136617753097138
  • Unit Cell Volume: 483.4867805957112
  • Molar Volume: 14.558127241733047
  • Full Formula: Zr4 Pb4 S12
  • Reduced Formula: ZrPbS3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm