Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-734733

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-734733
  • 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: 81
  • Number of elements: 3
  • Element list: ['Ca', 'Mg', 'H']
  • Chemical System: Ca-H-Mg
  • Density: 1.8511169728166903
  • Atomic Density: 0.0893712046267722
  • Unit Cell Volume: 906.3321943378561
  • Molar Volume: 6.738345740274376
  • Full Formula: Ca19 Mg8 H54
  • Reduced Formula: Ca19(Mg4H27)2
  • Formula Anonymous: A8B19C54
  • Spacegroup Number: 204
  • Spacegroup Symbol: Im-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -279.7984384
  • Final energy per atom: -3.4543017086419754
  • 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.