Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-863362

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-863362
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 3
  • Element list: ['Li', 'Ta', 'O']
  • Chemical System: Li-O-Ta
  • Density: 7.570857044132825
  • Atomic Density: 0.08072137432006467
  • Unit Cell Volume: 1189.2760846632113
  • Molar Volume: 7.46040415035785
  • Full Formula: Li8 Ta24 O64
  • Reduced Formula: LiTa3O8
  • Formula Anonymous: AB3C8
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -926.97853229
  • Final energy per atom: -9.656026378020833
  • 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.