Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1426806

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-1426806
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 3
  • Number of elements: 2
  • Element list: ['Ti', 'O']
  • Chemical System: O-Ti
  • Density: 2.4458624447973794
  • Atomic Density: 0.055327792098461503
  • Unit Cell Volume: 54.222297442507575
  • Molar Volume: 10.884476917645621
  • Full Formula: Ti1 O2
  • Reduced Formula: TiO2
  • Formula Anonymous: AB2
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -27.84092198
  • Final energy per atom: -9.280307326666668
  • 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.