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  1. Third-Parties
  2. MatprojStructure
  3. mp-685126

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-685126
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 59
  • Number of elements: 2
  • Element list: ['Cu', 'S']
  • Chemical System: Cu-S
  • Density: 6.047276537592325
  • Atomic Density: 0.0688754844912537
  • Unit Cell Volume: 856.6182936614005
  • Molar Volume: 8.743518545796558
  • Full Formula: Cu39 S20
  • Reduced Formula: Cu39S20
  • Formula Anonymous: A20B39
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -251.61399699
  • Final energy per atom: -4.264644016779661
  • 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.