Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-998981

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-998981
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 4
  • Number of elements: 2
  • Element list: ['Ti', 'Al']
  • Chemical System: Al-Ti
  • Density: 3.4030829499101243
  • Atomic Density: 0.06363974063089746
  • Unit Cell Volume: 62.8538073905659
  • Molar Volume: 9.462861885197904
  • Full Formula: Ti1 Al3
  • Reduced Formula: TiAl3
  • Formula Anonymous: AB3
  • Spacegroup Number: 221
  • Spacegroup Symbol: Pm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -20.62439617
  • Final energy per atom: -5.1560990425
  • 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.