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  1. Third-Parties
  2. MatprojStructure
  3. mp-14049

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-14049
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 4
  • Element list: ['Ba', 'Al', 'Si', 'O']
  • Chemical System: Al-Ba-O-Si
  • Density: 4.84499482675507
  • Atomic Density: 0.07862436323090888
  • Unit Cell Volume: 1017.4963168229556
  • Molar Volume: 7.659382553361743
  • Full Formula: Ba12 Al8 Si12 O48
  • Reduced Formula: Ba3Al2(SiO4)3
  • Formula Anonymous: A2B3C3D12
  • Spacegroup Number: 230
  • Spacegroup Symbol: Ia-3d
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -608.05547702
  • Final energy per atom: -7.60069346275
  • 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.