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  1. Third-Parties
  2. MatprojStructure
  3. mp-626720

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-626720
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 3
  • Element list: ['Ba', 'H', 'O']
  • Chemical System: Ba-H-O
  • Density: 3.522314611226381
  • Atomic Density: 0.08961645517393313
  • Unit Cell Volume: 178.53863968337305
  • Molar Volume: 6.719905120451214
  • Full Formula: Ba2 H8 O6
  • Reduced Formula: BaH4O3
  • Formula Anonymous: AB3C4
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -88.78013413
  • Final energy per atom: -5.548758383125
  • 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.