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  1. Third-Parties
  2. MatprojStructure
  3. mp-677136

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-677136
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 5
  • Element list: ['Li', 'Ca', 'Zr', 'Ta', 'O']
  • Chemical System: Ca-Li-O-Ta-Zr
  • Density: 4.991163253971878
  • Atomic Density: 0.07768923816917196
  • Unit Cell Volume: 514.8718270720859
  • Molar Volume: 7.7515765399662
  • Full Formula: Li2 Ca6 Zr6 Ta2 O24
  • Reduced Formula: LiCa3Zr3TaO12
  • Formula Anonymous: ABC3D3E12
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -351.20090888999994
  • Final energy per atom: -8.78002272225
  • 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.