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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198947

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-1198947
  • 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: 68
  • Number of elements: 6
  • Element list: ['Fe', 'Hg', 'C', 'S', 'N', 'O']
  • Chemical System: C-Fe-Hg-N-O-S
  • Density: 2.912851149264841
  • Atomic Density: 0.043519271899817746
  • Unit Cell Volume: 1562.5261414422878
  • Molar Volume: 13.837871124919303
  • Full Formula: Fe4 Hg8 C24 S8 N8 O16
  • Reduced Formula: FeHg2C6S2(NO2)2
  • Formula Anonymous: AB2C2D2E4F6
  • Spacegroup Number: 88
  • Spacegroup Symbol: I4_1/a
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -454.71307359
  • Final energy per atom: -6.686956964558824
  • 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.