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  1. Third-Parties
  2. MatprojStructure
  3. mp-554885

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-554885
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 4
  • Element list: ['Ba', 'Si', 'N', 'O']
  • Chemical System: Ba-N-O-Si
  • Density: 4.052527116144505
  • Atomic Density: 0.06878884800768871
  • Unit Cell Volume: 319.81928229908726
  • Molar Volume: 8.754530617123999
  • Full Formula: Ba3 Si6 N4 O9
  • Reduced Formula: Ba3Si6N4O9
  • Formula Anonymous: A3B4C6D9
  • Spacegroup Number: 143
  • Spacegroup Symbol: P3
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -176.60195476
  • Final energy per atom: -8.02736158
  • 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.