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  1. Third-Parties
  2. MatprojStructure
  3. mp-722262

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-722262
  • 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: 56
  • Number of elements: 4
  • Element list: ['Ca', 'B', 'H', 'O']
  • Chemical System: B-Ca-H-O
  • Density: 2.4809826342642736
  • Atomic Density: 0.11153995711497995
  • Unit Cell Volume: 502.06223355701053
  • Molar Volume: 5.3990882870719865
  • Full Formula: Ca4 B12 H12 O28
  • Reduced Formula: CaB3H3O7
  • Formula Anonymous: AB3C3D7
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -407.18682008
  • Final energy per atom: -7.271193215714286
  • 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.