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  1. Third-Parties
  2. MatprojStructure
  3. mp-973694

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-973694
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 5
  • Element list: ['H', 'Pd', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-H-N-Pd
  • Density: 2.24190672146249
  • Atomic Density: 0.0782306496509892
  • Unit Cell Volume: 383.48141212988963
  • Molar Volume: 7.6979301422992235
  • Full Formula: H16 Pd2 C4 N2 Cl6
  • Reduced Formula: H8PdC2NCl3
  • Formula Anonymous: ABC2D3E8
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -144.70888217
  • Final energy per atom: -4.823629405666667
  • 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.