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  1. Third-Parties
  2. MatprojStructure
  3. mp-30186

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-30186
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 2
  • Element list: ['Ba', 'Si']
  • Chemical System: Ba-Si
  • Density: 3.2054312415834407
  • Atomic Density: 0.04744020961717727
  • Unit Cell Volume: 1096.1165732533295
  • Molar Volume: 12.694169795193082
  • Full Formula: Ba6 Si46
  • Reduced Formula: Ba3Si23
  • Formula Anonymous: A3B23
  • Spacegroup Number: 223
  • Spacegroup Symbol: Pm-3n
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -262.24127690999995
  • Final energy per atom: -5.0431014790384605
  • 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.