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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228424

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-1228424
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 50
  • Number of elements: 4
  • Element list: ['Ba', 'Ca', 'Zr', 'O']
  • Chemical System: Ba-Ca-O-Zr
  • Density: 5.652930631252725
  • Atomic Density: 0.06620541311975839
  • Unit Cell Volume: 755.225254913151
  • Molar Volume: 9.096145581187754
  • Full Formula: Ba8 Ca2 Zr10 O30
  • Reduced Formula: Ba4CaZr5O15
  • Formula Anonymous: AB4C5D15
  • Spacegroup Number: 121
  • Spacegroup Symbol: I-42m
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -434.16043659
  • Final energy per atom: -8.6832087318
  • 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.