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  1. Third-Parties
  2. MatprojStructure
  3. mp-698518

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-698518
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 168
  • Number of elements: 5
  • Element list: ['Hg', 'Te', 'H', 'C', 'N']
  • Chemical System: C-H-Hg-N-Te
  • Density: 3.5274567470429665
  • Atomic Density: 0.06784426860579999
  • Unit Cell Volume: 2476.2592839808094
  • Molar Volume: 8.876417837136456
  • Full Formula: Hg8 Te24 H96 C32 N8
  • Reduced Formula: HgTe3H12C4N
  • Formula Anonymous: ABC3D4E12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -797.7535029900001
  • Final energy per atom: -4.748532755892858
  • 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.