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  1. Third-Parties
  2. MatprojStructure
  3. mp-1256464

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-1256464
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 50
  • Number of elements: 5
  • Element list: ['Ba', 'Si', 'B', 'N', 'O']
  • Chemical System: B-Ba-N-O-Si
  • Density: 4.933111108933928
  • Atomic Density: 0.05971164301169825
  • Unit Cell Volume: 837.3576320819774
  • Molar Volume: 10.08537105371592
  • Full Formula: Ba14 Si2 B6 N2 O26
  • Reduced Formula: Ba7SiB3NO13
  • Formula Anonymous: ABC3D7E13
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -370.28177564
  • Final energy per atom: -7.4056355128
  • 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.