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  1. Third-Parties
  2. MatprojStructure
  3. mp-1203791

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-1203791
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 116
  • Number of elements: 5
  • Element list: ['B', 'P', 'H', 'C', 'N']
  • Chemical System: B-C-H-N-P
  • Density: 0.777286196614316
  • Atomic Density: 0.09246132876242251
  • Unit Cell Volume: 1254.578552489329
  • Molar Volume: 6.51314537721361
  • Full Formula: B8 P4 H80 C20 N4
  • Reduced Formula: B2PH20C5N
  • Formula Anonymous: ABC2D5E20
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -587.84983882
  • Final energy per atom: -5.067671024310345
  • 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.