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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196639

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-1196639
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 328
  • Number of elements: 6
  • Element list: ['K', 'Si', 'B', 'P', 'H', 'C']
  • Chemical System: B-C-H-K-P-Si
  • Density: 0.9530539863069554
  • Atomic Density: 0.08639753953010698
  • Unit Cell Volume: 3796.4044090133116
  • Molar Volume: 6.970268821025236
  • Full Formula: K8 Si16 B8 P8 H216 C72
  • Reduced Formula: KSi2BP(H3C)9
  • Formula Anonymous: ABCD2E9F27
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1656.61096414
  • Final energy per atom: -5.0506431833536585
  • 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.