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  1. Third-Parties
  2. MatprojStructure
  3. mp-862687

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-862687
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 4
  • Element list: ['Cu', 'H', 'N', 'Cl']
  • Chemical System: Cl-Cu-H-N
  • Density: 2.318986571304105
  • Atomic Density: 0.09116083784107219
  • Unit Cell Volume: 241.33170033336373
  • Molar Volume: 6.6060612238984335
  • Full Formula: Cu2 H12 N4 Cl4
  • Reduced Formula: CuH6(NCl)2
  • Formula Anonymous: AB2C2D6
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -103.99953464
  • Final energy per atom: -4.727251574545455
  • 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.