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  1. Third-Parties
  2. MatprojStructure
  3. mp-604996

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-604996
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 5
  • Element list: ['Cu', 'H', 'N', 'Cl', 'O']
  • Chemical System: Cl-Cu-H-N-O
  • Density: 1.9316879247732406
  • Atomic Density: 0.08804368327884728
  • Unit Cell Volume: 477.0359262115356
  • Molar Volume: 6.83994641719724
  • Full Formula: Cu2 H24 N4 Cl8 O4
  • Reduced Formula: CuH12N2(Cl2O)2
  • Formula Anonymous: AB2C2D4E12
  • Spacegroup Number: 136
  • Spacegroup Symbol: P4_2/mnm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -196.16795967
  • Final energy per atom: -4.670665706428571
  • 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.