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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214231

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-1214231
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 4
  • Element list: ['Ba', 'Zr', 'As', 'O']
  • Chemical System: As-Ba-O-Zr
  • Density: 4.1651058730789625
  • Atomic Density: 0.059439286501618664
  • Unit Cell Volume: 201.8866764101082
  • Molar Volume: 10.131583190918693
  • Full Formula: Ba1 Zr1 As2 O8
  • Reduced Formula: BaZr(AsO4)2
  • Formula Anonymous: ABC2D8
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -90.81965863
  • Final energy per atom: -7.568304885833334
  • 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.