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  1. Third-Parties
  2. MatprojStructure
  3. mp-1195330

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-1195330
  • 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: 58
  • Number of elements: 6
  • Element list: ['K', 'B', 'H', 'C', 'N', 'O']
  • Chemical System: B-C-H-K-N-O
  • Density: 1.0731585180879692
  • Atomic Density: 0.08324167060816244
  • Unit Cell Volume: 696.7664100954827
  • Molar Volume: 7.2345265490256585
  • Full Formula: K2 B22 H26 C4 N2 O2
  • Reduced Formula: KB11H13C2NO
  • Formula Anonymous: ABCD2E11F13
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -325.2647875
  • Final energy per atom: -5.608013577586207
  • 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.