Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-757542

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-757542
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 100
  • Number of elements: 4
  • Element list: ['Li', 'Ti', 'Si', 'O']
  • Chemical System: Li-O-Si-Ti
  • Density: 2.6884487543889617
  • Atomic Density: 0.08481988892657907
  • Unit Cell Volume: 1178.9687685934248
  • Molar Volume: 7.099915876113471
  • Full Formula: Li12 Ti4 Si24 O60
  • Reduced Formula: Li3Ti(Si2O5)3
  • Formula Anonymous: AB3C6D15
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -789.72442794
  • Final energy per atom: -7.897244279400001
  • 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.