Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-644527

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-644527
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 5
  • Element list: ['Li', 'Y', 'Ti', 'S', 'O']
  • Chemical System: Li-O-S-Ti-Y
  • Density: 4.130655551909316
  • Atomic Density: 0.07030029178974619
  • Unit Cell Volume: 170.69630430396433
  • Molar Volume: 8.566309764418893
  • Full Formula: Li1 Y2 Ti2 S2 O5
  • Reduced Formula: LiY2Ti2S2O5
  • Formula Anonymous: AB2C2D2E5
  • Spacegroup Number: 71
  • Spacegroup Symbol: Immm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -100.85519997
  • Final energy per atom: -8.4045999975
  • 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.