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  1. Third-Parties
  2. MatprojStructure
  3. mp-23457

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-23457
  • 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: 48
  • Number of elements: 3
  • Element list: ['P', 'Br', 'N']
  • Chemical System: Br-N-P
  • Density: 2.6656940403883858
  • Atomic Density: 0.03135564295582165
  • Unit Cell Volume: 1530.8249321383498
  • Molar Volume: 19.205923375530396
  • Full Formula: P12 Br24 N12
  • Reduced Formula: PBr2N
  • Formula Anonymous: ABC2
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -236.83826876
  • Final energy per atom: -4.934130599166667
  • 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.