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  1. Third-Parties
  2. MatprojStructure
  3. mp-542783

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-542783
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 70
  • Number of elements: 4
  • Element list: ['Ba', 'H', 'C', 'O']
  • Chemical System: Ba-C-H-O
  • Density: 2.6110118697249143
  • Atomic Density: 0.09541207137113804
  • Unit Cell Volume: 733.659787425754
  • Molar Volume: 6.311717871185098
  • Full Formula: Ba4 H28 C8 O30
  • Reduced Formula: Ba2H14C4O15
  • Formula Anonymous: A2B4C14D15
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -439.94676537
  • Final energy per atom: -6.2849537909999995
  • 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.