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  1. Third-Parties
  2. MatprojStructure
  3. mp-734395

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-734395
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 4
  • Element list: ['Cu', 'N', 'Cl', 'O']
  • Chemical System: Cl-Cu-N-O
  • Density: 2.17646792273309
  • Atomic Density: 0.06466233339315451
  • Unit Cell Volume: 680.4579682034498
  • Molar Volume: 9.31321287678359
  • Full Formula: Cu2 N12 Cl6 O24
  • Reduced Formula: CuN6(ClO4)3
  • Formula Anonymous: AB3C6D12
  • Spacegroup Number: 113
  • Spacegroup Symbol: P-42_1m
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -186.77869186
  • Final energy per atom: -4.244970269545455
  • 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.