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  1. Third-Parties
  2. MatprojStructure
  3. mp-1182697

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-1182697
  • 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: 84
  • Number of elements: 3
  • Element list: ['Ba', 'Zn', 'O']
  • Chemical System: Ba-O-Zn
  • Density: 3.3376867031148594
  • Atomic Density: 0.049764312627528104
  • Unit Cell Volume: 1687.9566011233069
  • Molar Volume: 12.10132410563777
  • Full Formula: Ba12 Zn12 O60
  • Reduced Formula: BaZnO5
  • Formula Anonymous: ABC5
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -401.93448218
  • Final energy per atom: -4.7849343116666665
  • 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.