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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198811

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-1198811
  • Created at: Sept. 4, 2022, 2:41 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: ['Ca', 'Hg', 'C', 'S', 'N', 'O']
  • Chemical System: C-Ca-Hg-N-O-S
  • Density: 2.062489411504564
  • Atomic Density: 0.04052820127503904
  • Unit Cell Volume: 1677.8440162820796
  • Molar Volume: 14.859136528491787
  • Full Formula: Ca4 Hg4 C16 S16 N16 O12
  • Reduced Formula: CaHgC4S4N4O3
  • Formula Anonymous: ABC3D4E4F4
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -428.14767918
  • Final energy per atom: -6.296289399705882
  • 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.