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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199471

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-1199471
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 138
  • Number of elements: 6
  • Element list: ['Ba', 'Na', 'Al', 'Mo', 'H', 'O']
  • Chemical System: Al-Ba-H-Mo-Na-O
  • Density: 2.8319600536603904
  • Atomic Density: 0.08827067670746261
  • Unit Cell Volume: 1563.3730831966438
  • Molar Volume: 6.822357077829985
  • Full Formula: Ba2 Na2 Al2 Mo12 H52 O68
  • Reduced Formula: BaNaAlMo6(H13O17)2
  • Formula Anonymous: ABCD6E26F34
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -889.9361129
  • Final energy per atom: -6.448812412318841
  • 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.