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  1. Third-Parties
  2. MatprojStructure
  3. mp-563032

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-563032
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 3
  • Element list: ['Ba', 'Si', 'O']
  • Chemical System: Ba-O-Si
  • Density: 4.15046863969373
  • Atomic Density: 0.023173631383460527
  • Unit Cell Volume: 2416.539690018902
  • Molar Volume: 25.987039581108206
  • Full Formula: Ba42 Si4 O10
  • Reduced Formula: Ba21Si2O5
  • Formula Anonymous: A2B5C21
  • Spacegroup Number: 227
  • Spacegroup Symbol: Fd-3m1
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -208.1840472
  • Final energy per atom: -3.7175722714285717
  • 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.