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  1. Third-Parties
  2. MatprojStructure
  3. mp-6622

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-6622
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 4
  • Element list: ['Ba', 'Nd', 'Ti', 'O']
  • Chemical System: Ba-Nd-O-Ti
  • Density: 5.626596924867753
  • Atomic Density: 0.07432712907334767
  • Unit Cell Volume: 430.52920782695224
  • Molar Volume: 8.10221090882875
  • Full Formula: Ba2 Nd4 Ti6 O20
  • Reduced Formula: BaNd2Ti3O10
  • Formula Anonymous: AB2C3D10
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -286.0237445
  • Final energy per atom: -8.938242015625
  • 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.