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  1. Third-Parties
  2. MatprojStructure
  3. mp-781555

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-781555
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 74
  • Number of elements: 5
  • Element list: ['Ca', 'Mg', 'B', 'H', 'O']
  • Chemical System: B-Ca-H-Mg-O
  • Density: 2.1287385198739273
  • Atomic Density: 0.11475555837466041
  • Unit Cell Volume: 644.8489384575223
  • Molar Volume: 5.247798751794292
  • Full Formula: Ca2 Mg2 B12 H24 O34
  • Reduced Formula: CaMgB6H12O17
  • Formula Anonymous: ABC6D12E17
  • Spacegroup Number: 13
  • Spacegroup Symbol: P12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -497.52776223
  • Final energy per atom: -6.723348138243243
  • 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.