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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196454

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-1196454
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 124
  • Number of elements: 6
  • Element list: ['Cu', 'H', 'C', 'S', 'N', 'O']
  • Chemical System: C-Cu-H-N-O-S
  • Density: 2.152582690295901
  • Atomic Density: 0.09605855995534446
  • Unit Cell Volume: 1290.8792309362634
  • Molar Volume: 6.269239058757036
  • Full Formula: Cu8 H52 C8 S8 N4 O44
  • Reduced Formula: Cu2H13C2S2NO11
  • Formula Anonymous: AB2C2D2E11F13
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -697.53955404
  • Final energy per atom: -5.625318984193548
  • 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.