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  1. Third-Parties
  2. MatprojStructure
  3. mp-569563

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-569563
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 4
  • Element list: ['Ba', 'Zr', 'Be', 'Cl']
  • Chemical System: Ba-Be-Cl-Zr
  • Density: 3.555142048783727
  • Atomic Density: 0.03731535226784295
  • Unit Cell Volume: 1500.7228016512338
  • Molar Volume: 16.138507059438016
  • Full Formula: Ba6 Zr12 Be2 Cl36
  • Reduced Formula: Ba3Zr6BeCl18
  • Formula Anonymous: AB3C6D18
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -316.18018757
  • Final energy per atom: -5.646074778035714
  • 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.