Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-758243

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-758243
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 3
  • Element list: ['Ti', 'Nb', 'O']
  • Chemical System: Nb-O-Ti
  • Density: 4.1135792885605635
  • Atomic Density: 0.07166417409345698
  • Unit Cell Volume: 418.6192107771606
  • Molar Volume: 8.403279373800567
  • Full Formula: Ti3 Nb6 O21
  • Reduced Formula: TiNb2O7
  • Formula Anonymous: AB2C7
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -282.78908081000003
  • Final energy per atom: -9.426302693666667
  • 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.