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  1. Third-Parties
  2. MatprojStructure
  3. mp-691076

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-691076
  • 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: 53
  • Number of elements: 5
  • Element list: ['Ba', 'Al', 'Si', 'H', 'O']
  • Chemical System: Al-Ba-H-O-Si
  • Density: 2.747895785653866
  • Atomic Density: 0.08795285403364263
  • Unit Cell Volume: 602.5955676177047
  • Molar Volume: 6.847010055747011
  • Full Formula: Ba2 Al4 Si6 H14 O27
  • Reduced Formula: Ba2Al4Si6H14O27
  • Formula Anonymous: A2B4C6D14E27
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -332.53216473
  • Final energy per atom: -6.2741917873584905
  • 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.