Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1196333

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-1196333
  • 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: 98
  • Number of elements: 5
  • Element list: ['Cu', 'H', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-Cu-H-N
  • Density: 1.2905226986327407
  • Atomic Density: 0.08699790180967622
  • Unit Cell Volume: 1126.4639486868646
  • Molar Volume: 6.922167816385424
  • Full Formula: Cu2 H56 C20 N12 Cl8
  • Reduced Formula: CuH28C10(N3Cl2)2
  • Formula Anonymous: AB4C6D10E28
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -529.84633655
  • Final energy per atom: -5.406595270918368
  • 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.