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-98173
  • Created at: Sept. 4, 2022, 2:35 p.m.
  • Last updated at: Sept. 4, 2022, 2:35 p.m.
  • Input Source: JARVIS

Structure:

  • Number of sites: 12
  • Number of elements: 4
  • Element list: ['Hf', 'Tl', 'Cu', 'S']
  • Chemical System: Cu-Hf-S-Tl
  • Density: 7.042273973563929
  • Atomic Density: 0.04689470788433958
  • Unit Cell Volume: 255.89241390727122
  • Molar Volume: 12.841834466381407
  • Full Formula: Hf2 Tl2 Cu2 S6
  • Reduced Formula: HfTlCuS3
  • Formula Anonymous: ABCD3
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm