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  1. Third-Parties
  2. MatprojStructure
  3. mp-866638

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-866638
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 4
  • Element list: ['K', 'Sc', 'B', 'H']
  • Chemical System: B-H-K-Sc
  • Density: 1.0015018535135312
  • Atomic Density: 0.09251235129610227
  • Unit Cell Volume: 951.2243367195405
  • Molar Volume: 6.509553238707625
  • Full Formula: K4 Sc4 B16 H64
  • Reduced Formula: KSc(BH4)4
  • Formula Anonymous: ABC4D16
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -389.69618122
  • Final energy per atom: -4.428365695681818
  • 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.