Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-30524

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-30524
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 34
  • Number of elements: 2
  • Element list: ['Ti', 'O']
  • Chemical System: O-Ti
  • Density: 4.1888437176233815
  • Atomic Density: 0.09258267903007722
  • Unit Cell Volume: 367.2393190194298
  • Molar Volume: 6.50460844629868
  • Full Formula: Ti12 O22
  • Reduced Formula: Ti6O11
  • Formula Anonymous: A6B11
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -320.39004661
  • Final energy per atom: -9.423236665000001
  • 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.