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  1. Third-Parties
  2. MatprojStructure
  3. mp-708969

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-708969
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 94
  • Number of elements: 6
  • Element list: ['P', 'H', 'Pd', 'C', 'Br', 'N']
  • Chemical System: Br-C-H-N-P-Pd
  • Density: 2.051264908556076
  • Atomic Density: 0.1000097494473183
  • Unit Cell Volume: 939.9083641291988
  • Molar Volume: 6.0215536917950745
  • Full Formula: P4 H48 Pd2 C24 Br4 N12
  • Reduced Formula: P2H24PdC12(BrN3)2
  • Formula Anonymous: AB2C2D6E12F24
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -537.8797221599999
  • Final energy per atom: -5.722124703829786
  • 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.