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  1. Third-Parties
  2. MatprojStructure
  3. mp-569292

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-569292
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 6
  • Element list: ['Zr', 'Cu', 'H', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-Cu-H-N-Zr
  • Density: 2.205660206055684
  • Atomic Density: 0.06102165489914021
  • Unit Cell Volume: 1245.4595032798895
  • Molar Volume: 9.868858473198916
  • Full Formula: Zr4 Cu4 H32 C8 N4 Cl24
  • Reduced Formula: ZrCuH8C2NCl6
  • Formula Anonymous: ABCD2E6F8
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -383.81349907999993
  • Final energy per atom: -5.050177619473684
  • 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.