Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1197682

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-1197682
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 92
  • Number of elements: 4
  • Element list: ['K', 'Mg', 'B', 'H']
  • Chemical System: B-H-K-Mg
  • Density: 1.0181030579770451
  • Atomic Density: 0.08711582036667168
  • Unit Cell Volume: 1056.065357736066
  • Molar Volume: 6.912798082659071
  • Full Formula: K8 Mg4 B16 H64
  • Reduced Formula: K2Mg(BH4)4
  • Formula Anonymous: AB2C4D16
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -377.9528621500001
  • Final energy per atom: -4.108183284239131
  • 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.