Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1235771

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-1235771
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 21
  • Number of elements: 4
  • Element list: ['Li', 'Al', 'Tl', 'O']
  • Chemical System: Al-Li-O-Tl
  • Density: 7.625719927144381
  • Atomic Density: 0.08576949542151
  • Unit Cell Volume: 244.84229383414845
  • Molar Volume: 7.021308368907248
  • Full Formula: Li1 Al4 Tl4 O12
  • Reduced Formula: LiAl4Tl4O12
  • Formula Anonymous: AB4C4D12
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -129.81820247000002
  • Final energy per atom: -6.181819165238096
  • 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.