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  1. Third-Parties
  2. MatprojStructure
  3. mp-24266

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-24266
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 4
  • Element list: ['Ca', 'B', 'H', 'N']
  • Chemical System: B-Ca-H-N
  • Density: 2.3483588778235904
  • Atomic Density: 0.07071761000512147
  • Unit Cell Volume: 339.3779851759963
  • Molar Volume: 8.515758323229345
  • Full Formula: Ca8 B4 H4 N8
  • Reduced Formula: Ca2BHN2
  • Formula Anonymous: ABC2D2
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -151.56557122
  • Final energy per atom: -6.315232134166667
  • 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.