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  1. Third-Parties
  2. MatprojStructure
  3. mp-559348

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-559348
  • 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: 20
  • Number of elements: 4
  • Element list: ['Ba', 'Zr', 'B', 'O']
  • Chemical System: B-Ba-O-Zr
  • Density: 4.207886207795363
  • Atomic Density: 0.07320255069963844
  • Unit Cell Volume: 273.21452338543696
  • Molar Volume: 8.226681587517065
  • Full Formula: Ba2 Zr2 B4 O12
  • Reduced Formula: BaZr(BO3)2
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -173.71958642000004
  • Final energy per atom: -8.685979321000001
  • 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.