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  1. Third-Parties
  2. MatprojStructure
  3. mp-553884

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-553884
  • 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: 32
  • Number of elements: 4
  • Element list: ['Ba', 'Si', 'Br', 'O']
  • Chemical System: Ba-Br-O-Si
  • Density: 4.582474195540909
  • Atomic Density: 0.03509467446534291
  • Unit Cell Volume: 911.8192571240688
  • Molar Volume: 17.159699731499295
  • Full Formula: Ba10 Si2 Br12 O8
  • Reduced Formula: Ba5Si(Br3O2)2
  • Formula Anonymous: AB4C5D6
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -183.47723494
  • Final energy per atom: -5.733663591875
  • 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.