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  1. Third-Parties
  2. MatprojStructure
  3. mp-541913

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-541913
  • 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: 14
  • Number of elements: 5
  • Element list: ['Fe', 'Hg', 'C', 'S', 'N']
  • Chemical System: C-Fe-Hg-N-S
  • Density: 2.654616055814876
  • Atomic Density: 0.04579108262005247
  • Unit Cell Volume: 305.7363835697833
  • Molar Volume: 13.151339552218472
  • Full Formula: Fe1 Hg1 C4 S4 N4
  • Reduced Formula: FeHgC4(SN)4
  • Formula Anonymous: ABC4D4E4
  • Spacegroup Number: 82
  • Spacegroup Symbol: I-4
  • Crystal System: tetragonal
  • Pointgroup: -4

Thermodynamics:

  • Final energy: -96.30723704
  • Final energy per atom: -6.87908836
  • 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.