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  1. Third-Parties
  2. MatprojStructure
  3. mp-755895

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-755895
  • 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: 12
  • Number of elements: 3
  • Element list: ['Ba', 'Zr', 'O']
  • Chemical System: Ba-O-Zr
  • Density: 5.860194592452476
  • Atomic Density: 0.05994849002289065
  • Unit Cell Volume: 200.1718474546721
  • Molar Volume: 10.045525346344027
  • Full Formula: Ba3 Zr2 O7
  • Reduced Formula: Ba3Zr2O7
  • Formula Anonymous: A2B3C7
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -99.72221489999998
  • Final energy per atom: -8.310184575
  • 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.