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  1. Third-Parties
  2. MatprojStructure
  3. mp-558794

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-558794
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 4
  • Element list: ['Cu', 'B', 'H', 'O']
  • Chemical System: B-Cu-H-O
  • Density: 3.195085830107097
  • Atomic Density: 0.11273901702220379
  • Unit Cell Volume: 496.72244338418244
  • Molar Volume: 5.341665129840496
  • Full Formula: Cu8 B4 H20 O24
  • Reduced Formula: Cu2BH5O6
  • Formula Anonymous: AB2C5D6
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -325.73327655
  • Final energy per atom: -5.816665652678572
  • 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.