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  1. Third-Parties
  2. MatprojStructure
  3. mp-722344

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-722344
  • 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: 92
  • Number of elements: 6
  • Element list: ['K', 'Ca', 'B', 'H', 'Cl', 'O']
  • Chemical System: B-Ca-Cl-H-K-O
  • Density: 2.2039371515328114
  • Atomic Density: 0.09953065654150685
  • Unit Cell Volume: 924.3383214460524
  • Molar Volume: 6.050538566967668
  • Full Formula: K1 Ca4 B22 H18 Cl1 O46
  • Reduced Formula: KCa4B22H18ClO46
  • Formula Anonymous: ABC4D18E22F46
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -674.4951327
  • Final energy per atom: -7.331468833695652
  • 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.