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  1. Third-Parties
  2. MatprojStructure
  3. mp-15021

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-15021
  • 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: 46
  • Number of elements: 3
  • Element list: ['Ba', 'Ta', 'O']
  • Chemical System: Ba-O-Ta
  • Density: 7.89617278360785
  • Atomic Density: 0.07025662378047783
  • Unit Cell Volume: 654.7425356466105
  • Molar Volume: 8.571634154833056
  • Full Formula: Ba6 Ta10 O30
  • Reduced Formula: Ba3Ta5O15
  • Formula Anonymous: A3B5C15
  • Spacegroup Number: 127
  • Spacegroup Symbol: P4/mbm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -436.52953605
  • Final energy per atom: -9.489772522826087
  • 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.