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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197636

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-1197636
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 43
  • Number of elements: 5
  • Element list: ['B', 'P', 'H', 'N', 'O']
  • Chemical System: B-H-N-O-P
  • Density: 1.6809816266516047
  • Atomic Density: 0.09204252109598167
  • Unit Cell Volume: 467.1753825078273
  • Molar Volume: 6.542781193183669
  • Full Formula: B6 P2 H14 N2 O19
  • Reduced Formula: B6P2H14N2O19
  • Formula Anonymous: A2B2C6D14E19
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -287.96963298
  • Final energy per atom: -6.696968208837209
  • 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.