Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1216944

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-1216944
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 27
  • Number of elements: 4
  • Element list: ['Ti', 'Nb', 'Tl', 'O']
  • Chemical System: Nb-O-Ti-Tl
  • Density: 5.086167127035912
  • Atomic Density: 0.06351465387621909
  • Unit Cell Volume: 425.09875048078055
  • Molar Volume: 9.481498193686585
  • Full Formula: Ti1 Nb6 Tl2 O18
  • Reduced Formula: TiNb6Tl2O18
  • Formula Anonymous: AB2C6D18
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -240.3353259
  • Final energy per atom: -8.901308366666667
  • 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.