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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199499

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-1199499
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 138
  • Number of elements: 5
  • Element list: ['K', 'Ba', 'B', 'H', 'O']
  • Chemical System: B-Ba-H-K-O
  • Density: 2.5299345012334347
  • Atomic Density: 0.09332001953610339
  • Unit Cell Volume: 1478.7823736643234
  • Molar Volume: 6.4532142084155595
  • Full Formula: K8 Ba4 B28 H32 O66
  • Reduced Formula: K4Ba2B14H16O33
  • Formula Anonymous: A2B4C14D16E33
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -961.54846245
  • Final energy per atom: -6.967742481521739
  • 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.