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  1. Third-Parties
  2. MatprojStructure
  3. mp-551135

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-551135
  • 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: 9
  • Number of elements: 4
  • Element list: ['Ba', 'Cu', 'B', 'O']
  • Chemical System: B-Ba-Cu-O
  • Density: 4.066481626766127
  • Atomic Density: 0.07286153778123726
  • Unit Cell Volume: 123.52196061277216
  • Molar Volume: 8.265184819569887
  • Full Formula: Ba1 Cu1 B2 O5
  • Reduced Formula: BaCuB2O5
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -67.43107236
  • Final energy per atom: -7.492341373333334
  • 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.