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  1. Third-Parties
  2. MatprojStructure
  3. mp-680331

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-680331
  • 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: 96
  • Number of elements: 6
  • Element list: ['Cd', 'Hg', 'C', 'S', 'N', 'Cl']
  • Chemical System: C-Cd-Cl-Hg-N-S
  • Density: 3.2819867276330505
  • Atomic Density: 0.04184525833558292
  • Unit Cell Volume: 2294.1667423849276
  • Molar Volume: 14.391453176617388
  • Full Formula: Cd4 Hg12 C24 S24 N24 Cl8
  • Reduced Formula: CdHg3C6S6(N3Cl)2
  • Formula Anonymous: AB2C3D6E6F6
  • Spacegroup Number: 161
  • Spacegroup Symbol: R3cH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -557.2643619400001
  • Final energy per atom: -5.804837103541668
  • 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.