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  1. Third-Parties
  2. MatprojStructure
  3. mp-699474

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-699474
  • 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: 65
  • Number of elements: 5
  • Element list: ['Sc', 'Cu', 'H', 'N', 'F']
  • Chemical System: Cu-F-H-N-Sc
  • Density: 1.5690940747288378
  • Atomic Density: 0.08615619566937992
  • Unit Cell Volume: 754.4437111572828
  • Molar Volume: 6.9897941909014465
  • Full Formula: Sc2 Cu3 H36 N12 F12
  • Reduced Formula: Sc2Cu3H36(NF)12
  • Formula Anonymous: A2B3C12D12E36
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -315.62244622
  • Final energy per atom: -4.855729941846153
  • 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.