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  1. Third-Parties
  2. MatprojStructure
  3. mp-557861

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-557861
  • 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: 12
  • Number of elements: 4
  • Element list: ['Li', 'Ca', 'Ta', 'O']
  • Chemical System: Ca-Li-O-Ta
  • Density: 6.019015265401275
  • Atomic Density: 0.08240352384832178
  • Unit Cell Volume: 145.62484029309374
  • Molar Volume: 7.3081107199794175
  • Full Formula: Li2 Ca1 Ta2 O7
  • Reduced Formula: Li2CaTa2O7
  • Formula Anonymous: AB2C2D7
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -102.37664206
  • Final energy per atom: -8.531386838333333
  • 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.