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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194211

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-1194211
  • 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: 28
  • Number of elements: 5
  • Element list: ['Cu', 'H', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-Cu-H-N
  • Density: 1.6193241682116062
  • Atomic Density: 0.04839980164552491
  • Unit Cell Volume: 578.5147675825011
  • Molar Volume: 12.44249057900181
  • Full Formula: Cu4 H8 C4 N8 Cl4
  • Reduced Formula: CuH2CN2Cl
  • Formula Anonymous: ABCD2E2
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -151.19182351
  • Final energy per atom: -5.3997079825
  • 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.