Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1217913

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-1217913
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 4
  • Element list: ['Ta', 'Ti', 'Al', 'O']
  • Chemical System: Al-O-Ta-Ti
  • Density: 6.108677136108941
  • Atomic Density: 0.09411386610203863
  • Unit Cell Volume: 191.2576833310017
  • Molar Volume: 6.398781613615544
  • Full Formula: Ta2 Ti2 Al2 O12
  • Reduced Formula: TaTiAlO6
  • Formula Anonymous: ABCD6
  • Spacegroup Number: 102
  • Spacegroup Symbol: P4_2nm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -167.44951983
  • Final energy per atom: -9.302751101666667
  • 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.