Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-720718

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-720718
  • 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: 104
  • Number of elements: 5
  • Element list: ['Ca', 'Mg', 'B', 'H', 'O']
  • Chemical System: B-Ca-H-Mg-O
  • Density: 1.9020169384514347
  • Atomic Density: 0.11831678876277876
  • Unit Cell Volume: 878.996134762553
  • Molar Volume: 5.089844664457715
  • Full Formula: Ca2 Mg2 B12 H44 O44
  • Reduced Formula: CaMgB6(HO)22
  • Formula Anonymous: ABC6D22E22
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -652.0157467099999
  • Final energy per atom: -6.269382179903845
  • 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.