Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-849730

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-849730
  • 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: 90
  • Number of elements: 3
  • Element list: ['Na', 'Ti', 'O']
  • Chemical System: Na-O-Ti
  • Density: 3.5079360099832813
  • Atomic Density: 0.08307400638630373
  • Unit Cell Volume: 1083.3713686744516
  • Molar Volume: 7.249127641679335
  • Full Formula: Na12 Ti24 O54
  • Reduced Formula: Na2Ti4O9
  • Formula Anonymous: A2B4C9
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -761.62907276
  • Final energy per atom: -8.462545252888889
  • 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.