Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-761078

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-761078
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 69
  • Number of elements: 3
  • Element list: ['Na', 'Ti', 'O']
  • Chemical System: Na-O-Ti
  • Density: 3.647861788611035
  • Atomic Density: 0.08401327823463213
  • Unit Cell Volume: 821.2987452685387
  • Molar Volume: 7.168082101476122
  • Full Formula: Na9 Ti20 O40
  • Reduced Formula: Na9Ti20O40
  • Formula Anonymous: A9B20C40
  • Spacegroup Number: 82
  • Spacegroup Symbol: I-4
  • Crystal System: tetragonal
  • Pointgroup: -4

Thermodynamics:

  • Final energy: -585.35948075
  • Final energy per atom: -8.483470735507247
  • 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.