Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-680170

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-680170
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 39
  • Number of elements: 3
  • Element list: ['Cs', 'Ti', 'S']
  • Chemical System: Cs-S-Ti
  • Density: 2.8547205665989845
  • Atomic Density: 0.03437618802700456
  • Unit Cell Volume: 1134.5062451183696
  • Molar Volume: 17.518349490261244
  • Full Formula: Cs6 Ti6 S27
  • Reduced Formula: Cs2Ti2S9
  • Formula Anonymous: A2B2C9
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -216.15780969
  • Final energy per atom: -5.542507940769231
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.