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  1. Third-Parties
  2. MatprojStructure
  3. mp-1205685

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-1205685
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 4
  • Element list: ['Ba', 'Y', 'Zr', 'O']
  • Chemical System: Ba-O-Y-Zr
  • Density: 5.518523068367149
  • Atomic Density: 0.06033862455398284
  • Unit Cell Volume: 165.7313217515151
  • Molar Volume: 9.980573479284738
  • Full Formula: Ba2 Y1 Zr1 O6
  • Reduced Formula: Ba2YZrO6
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -82.3508005
  • Final energy per atom: -8.23508005
  • 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.