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  1. Third-Parties
  2. MatprojStructure
  3. mp-738675

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-738675
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 5
  • Element list: ['Cu', 'H', 'C', 'S', 'N']
  • Chemical System: C-Cu-H-N-S
  • Density: 1.743270193514491
  • Atomic Density: 0.07586371186203522
  • Unit Cell Volume: 1001.7964865496251
  • Molar Volume: 7.938104545888539
  • Full Formula: Cu4 H36 C16 S16 N4
  • Reduced Formula: CuH9C4S4N
  • Formula Anonymous: ABC4D4E9
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -399.30308445
  • Final energy per atom: -5.2539879532894735
  • 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.