Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-557812

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-557812
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 2
  • Element list: ['Ti', 'O']
  • Chemical System: O-Ti
  • Density: 4.834658283147383
  • Atomic Density: 0.07296972367907598
  • Unit Cell Volume: 328.90353409522345
  • Molar Volume: 8.25293074492873
  • Full Formula: Ti18 O6
  • Reduced Formula: Ti3O
  • Formula Anonymous: AB3
  • Spacegroup Number: 149
  • Spacegroup Symbol: P312
  • Crystal System: trigonal
  • Pointgroup: 312

Thermodynamics:

  • Final energy: -209.35583462
  • Final energy per atom: -8.723159775833333
  • 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.