Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1222578

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-1222578
  • 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: 44
  • Number of elements: 4
  • Element list: ['Li', 'Sc', 'B', 'H']
  • Chemical System: B-H-Li-Sc
  • Density: 0.8489466738734628
  • Atomic Density: 0.10108434469115107
  • Unit Cell Volume: 435.2800637372264
  • Molar Volume: 5.957540486016702
  • Full Formula: Li2 Sc2 B8 H32
  • Reduced Formula: LiSc(BH4)4
  • Formula Anonymous: ABC4D16
  • Spacegroup Number: 37
  • Spacegroup Symbol: Ccc2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -195.0542178
  • Final energy per atom: -4.433050404545455
  • 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.