Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-555729

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-555729
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 100
  • Number of elements: 5
  • Element list: ['Cu', 'H', 'C', 'S', 'N']
  • Chemical System: C-Cu-H-N-S
  • Density: 1.909429019358
  • Atomic Density: 0.07953115864951442
  • Unit Cell Volume: 1257.368831261338
  • Molar Volume: 7.572052089092466
  • Full Formula: Cu8 H40 C24 S12 N16
  • Reduced Formula: Cu2H10C6S3N4
  • Formula Anonymous: A2B3C4D6E10
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -588.18646943
  • Final energy per atom: -5.8818646943
  • 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.