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-28801
  • 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: 12
  • Number of elements: 3
  • Element list: ['Mo', 'Se', 'S']
  • Chemical System: Mo-S-Se
  • Density: 5.349530103802899
  • Atomic Density: 0.05266357153310966
  • Unit Cell Volume: 227.86149231173172
  • Molar Volume: 11.435116504040886
  • Full Formula: Mo4 Se2 S6
  • Reduced Formula: Mo2SeS3
  • Formula Anonymous: AB2C3
  • Spacegroup Number: 187
  • Spacegroup Symbol: P-6m2
  • Crystal System: hexagonal
  • Pointgroup: -6m2