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  1. Third-Parties
  2. MatprojStructure
  3. mp-569515

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-569515
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 4
  • Element list: ['Hg', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-Hg-N
  • Density: 5.780167282350152
  • Atomic Density: 0.050868404527126106
  • Unit Cell Volume: 864.9770011272232
  • Molar Volume: 11.838666488524582
  • Full Formula: Hg12 C8 N16 Cl8
  • Reduced Formula: Hg3C2(N2Cl)2
  • Formula Anonymous: A2B2C3D4
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -228.5188927
  • Final energy per atom: -5.1936111977272725
  • 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.