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  1. Third-Parties
  2. MatprojStructure
  3. mp-727220

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-727220
  • 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: 62
  • Number of elements: 4
  • Element list: ['Ca', 'B', 'H', 'O']
  • Chemical System: B-Ca-H-O
  • Density: 2.1569456707286374
  • Atomic Density: 0.12067460141050919
  • Unit Cell Volume: 513.7783698915173
  • Molar Volume: 4.99039623053236
  • Full Formula: Ca4 B6 H26 O26
  • Reduced Formula: Ca2B3(HO)13
  • Formula Anonymous: A2B3C13D13
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -164.77683184
  • Final energy per atom: -2.6576908361290323
  • 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.