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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199396

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-1199396
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 208
  • Number of elements: 6
  • Element list: ['Cu', 'H', 'C', 'S', 'N', 'Cl']
  • Chemical System: C-Cl-Cu-H-N-S
  • Density: 1.6234291994726844
  • Atomic Density: 0.07764793231659214
  • Unit Cell Volume: 2678.7577440172695
  • Molar Volume: 7.755700094428868
  • Full Formula: Cu8 H96 C24 S24 N48 Cl8
  • Reduced Formula: CuH12C3S3N6Cl
  • Formula Anonymous: ABC3D3E6F12
  • Spacegroup Number: 96
  • Spacegroup Symbol: P4_32_12
  • Crystal System: tetragonal
  • Pointgroup: 422

Thermodynamics:

  • Final energy: -1185.52114635
  • Final energy per atom: -5.699620895913461
  • 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.