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  1. Third-Parties
  2. MatprojStructure
  3. mp-1226113

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-1226113
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 39
  • Number of elements: 6
  • Element list: ['Cu', 'H', 'Pd', 'C', 'N', 'O']
  • Chemical System: C-Cu-H-N-O-Pd
  • Density: 1.9504961888651595
  • Atomic Density: 0.09784874359929609
  • Unit Cell Volume: 398.57435635259975
  • Molar Volume: 6.1545407109788615
  • Full Formula: Cu1 H18 Pd1 C4 N4 O11
  • Reduced Formula: CuH18PdC4N4O11
  • Formula Anonymous: ABC4D4E11F18
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -234.34177614
  • Final energy per atom: -6.008763490769231
  • 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.