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  1. Third-Parties
  2. MatprojStructure
  3. mp-1521540

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-1521540
  • 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: 40
  • Number of elements: 4
  • Element list: ['Ba', 'Nd', 'Zr', 'O']
  • Chemical System: Ba-Nd-O-Zr
  • Density: 6.232772239240845
  • Atomic Density: 0.06702452434656017
  • Unit Cell Volume: 596.7964769607929
  • Molar Volume: 8.98498097332498
  • Full Formula: Ba4 Nd4 Zr8 O24
  • Reduced Formula: BaNdZr2O6
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 221
  • Spacegroup Symbol: Pm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -352.74310518
  • Final energy per atom: -8.8185776295
  • 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.