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  1. Third-Parties
  2. MatprojStructure
  3. mp-42805

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-42805
  • 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: 38
  • Number of elements: 6
  • Element list: ['K', 'Cu', 'H', 'N', 'Cl', 'O']
  • Chemical System: Cl-Cu-H-K-N-O
  • Density: 2.02491526261757
  • Atomic Density: 0.08044995514255432
  • Unit Cell Volume: 472.34333359994315
  • Molar Volume: 7.485573794701303
  • Full Formula: K1 Cu2 H20 N3 Cl8 O4
  • Reduced Formula: KCu2H20N3(Cl2O)4
  • Formula Anonymous: AB2C3D4E8F20
  • Spacegroup Number: 81
  • Spacegroup Symbol: P-4
  • Crystal System: tetragonal
  • Pointgroup: -4

Thermodynamics:

  • Final energy: -175.33443429
  • Final energy per atom: -4.614064060263158
  • 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.