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  1. Third-Parties
  2. MatprojStructure
  3. mp-567593

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-567593
  • 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: 64
  • Number of elements: 5
  • Element list: ['K', 'B', 'H', 'C', 'N']
  • Chemical System: B-C-H-K-N
  • Density: 1.4513021511722115
  • Atomic Density: 0.07359332336578453
  • Unit Cell Volume: 869.6441072772002
  • Molar Volume: 8.18299878926225
  • Full Formula: K4 B4 H16 C8 N32
  • Reduced Formula: KBH4(CN4)2
  • Formula Anonymous: ABC2D4E8
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -440.86600178
  • Final energy per atom: -6.8885312778125
  • 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.