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  1. Third-Parties
  2. MatprojStructure
  3. mp-554736

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-554736
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 50
  • Number of elements: 4
  • Element list: ['Ca', 'B', 'H', 'O']
  • Chemical System: B-Ca-H-O
  • Density: 1.8918394794097178
  • Atomic Density: 0.12182897826054719
  • Unit Cell Volume: 410.411387453882
  • Molar Volume: 4.9431102895083505
  • Full Formula: Ca2 B4 H24 O20
  • Reduced Formula: CaB2(H6O5)2
  • Formula Anonymous: AB2C10D12
  • Spacegroup Number: 13
  • Spacegroup Symbol: P12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -300.48935848
  • Final energy per atom: -6.0097871696
  • 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.