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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199055

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-1199055
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 5
  • Element list: ['B', 'H', 'C', 'N', 'F']
  • Chemical System: B-C-F-H-N
  • Density: 1.5654608228680766
  • Atomic Density: 0.090790349780037
  • Unit Cell Volume: 396.5179128312565
  • Molar Volume: 6.633018569253435
  • Full Formula: B2 H12 C4 N10 F8
  • Reduced Formula: BH6C2N5F4
  • Formula Anonymous: AB2C4D5E6
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -231.54036426
  • Final energy per atom: -6.431676785
  • 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.