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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204048

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-1204048
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 236
  • Number of elements: 6
  • Element list: ['B', 'H', 'C', 'N', 'Cl', 'O']
  • Chemical System: B-C-Cl-H-N-O
  • Density: 1.4120209484549946
  • Atomic Density: 0.09818897505134579
  • Unit Cell Volume: 2403.5285007974567
  • Molar Volume: 6.1332148103703625
  • Full Formula: B8 H104 C32 N80 Cl8 O4
  • Reduced Formula: B2H26C8N20Cl2O
  • Formula Anonymous: AB2C2D8E20F26
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1533.02958416
  • Final energy per atom: -6.495888068474576
  • 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.