Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1217186

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-1217186
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 3
  • Element list: ['Ti', 'Sn', 'S']
  • Chemical System: S-Sn-Ti
  • Density: 4.101972211426398
  • Atomic Density: 0.04403595953646874
  • Unit Cell Volume: 454.17427508163723
  • Molar Volume: 13.6755070705629
  • Full Formula: Ti3 Sn5 S12
  • Reduced Formula: Ti3Sn5S12
  • Formula Anonymous: A3B5C12
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -115.21140417
  • Final energy per atom: -5.7605702085
  • 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.