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  1. Third-Parties
  2. MatprojStructure
  3. mp-1518631

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-1518631
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 4
  • Element list: ['Ba', 'Nd', 'Ti', 'O']
  • Chemical System: Ba-Nd-O-Ti
  • Density: 4.593928551543775
  • Atomic Density: 0.07488012100963314
  • Unit Cell Volume: 240.3842269122982
  • Molar Volume: 8.04237583860911
  • Full Formula: Ba1 Nd1 Ti4 O12
  • Reduced Formula: BaNdTi4O12
  • Formula Anonymous: ABC4D12
  • Spacegroup Number: 123
  • Spacegroup Symbol: P4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -154.10745424000004
  • Final energy per atom: -8.561525235555557
  • 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.