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-88221
  • 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: 36
  • Number of elements: 3
  • Element list: ['P', 'S', 'I']
  • Chemical System: I-P-S
  • Density: 3.110511279578635
  • Atomic Density: 0.035574549677867745
  • Unit Cell Volume: 1011.9594014818111
  • Molar Volume: 16.92822766424672
  • Full Formula: P16 S12 I8
  • Reduced Formula: P4S3I2
  • Formula Anonymous: A2B3C4
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm