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  1. Third-Parties
  2. MatprojStructure
  3. mp-640925

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-640925
  • 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: 56
  • Number of elements: 5
  • Element list: ['Cu', 'Hg', 'C', 'S', 'N']
  • Chemical System: C-Cu-Hg-N-S
  • Density: 3.0135208460852287
  • Atomic Density: 0.05117572177090915
  • Unit Cell Volume: 1094.2688849741482
  • Molar Volume: 11.76757366893316
  • Full Formula: Cu4 Hg4 C16 S16 N16
  • Reduced Formula: CuHgC4(SN)4
  • Formula Anonymous: ABC4D4E4
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -362.04001172
  • Final energy per atom: -6.465000209285714
  • 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.