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  1. Third-Parties
  2. MatprojStructure
  3. mp-720736

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-720736
  • 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: 152
  • Number of elements: 4
  • Element list: ['Ba', 'B', 'H', 'O']
  • Chemical System: B-Ba-H-O
  • Density: 2.1699017181763356
  • Atomic Density: 0.08416105793707769
  • Unit Cell Volume: 1806.0609470194815
  • Molar Volume: 7.1554955553225135
  • Full Formula: Ba8 B16 H64 O64
  • Reduced Formula: BaB2(HO)8
  • Formula Anonymous: AB2C8D8
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -858.0750031
  • Final energy per atom: -5.645230283552632
  • 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.