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  1. Third-Parties
  2. MatprojStructure
  3. mp-605752

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-605752
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 192
  • Number of elements: 5
  • Element list: ['Hg', 'H', 'C', 'I', 'N']
  • Chemical System: C-H-Hg-I-N
  • Density: 3.7644420939201835
  • Atomic Density: 0.049022968084530535
  • Unit Cell Volume: 3916.5315259764257
  • Molar Volume: 12.284325073128974
  • Full Formula: Hg16 H96 C32 I40 N8
  • Reduced Formula: Hg2H12C4I5N
  • Formula Anonymous: AB2C4D5E12
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -813.94718177
  • Final energy per atom: -4.239308238385417
  • 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.