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  1. Third-Parties
  2. MatprojStructure
  3. mp-560326

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-560326
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 38
  • Number of elements: 5
  • Element list: ['Ba', 'B', 'C', 'N', 'O']
  • Chemical System: B-Ba-C-N-O
  • Density: 4.593126544124689
  • Atomic Density: 0.05911151270398971
  • Unit Cell Volume: 642.8527754025013
  • Molar Volume: 10.187762898501392
  • Full Formula: Ba10 B6 C2 N2 O18
  • Reduced Formula: Ba5B3CNO9
  • Formula Anonymous: ABC3D5E9
  • Spacegroup Number: 20
  • Spacegroup Symbol: C222_1
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -290.46705926000004
  • Final energy per atom: -7.643869980526317
  • 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.