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  1. Third-Parties
  2. MatprojStructure
  3. mp-769266

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-769266
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 3
  • Element list: ['Ca', 'Ta', 'O']
  • Chemical System: Ca-O-Ta
  • Density: 5.755896155432006
  • Atomic Density: 0.07385644723978024
  • Unit Cell Volume: 704.0685267621698
  • Molar Volume: 8.153845717014642
  • Full Formula: Ca12 Ta8 O32
  • Reduced Formula: Ca3Ta2O8
  • Formula Anonymous: A2B3C8
  • Spacegroup Number: 88
  • Spacegroup Symbol: I4_1/a
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -457.94671874
  • Final energy per atom: -8.806667668076923
  • 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.