Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1195374

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-1195374
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 5
  • Element list: ['Hg', 'H', 'C', 'S', 'I']
  • Chemical System: C-H-Hg-I-S
  • Density: 2.956030584865266
  • Atomic Density: 0.0459590935578147
  • Unit Cell Volume: 1479.5766133737761
  • Molar Volume: 13.103262692560262
  • Full Formula: Hg4 H36 C12 S4 I12
  • Reduced Formula: HgH9C3SI3
  • Formula Anonymous: ABC3D3E9
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -289.48637399
  • Final energy per atom: -4.257152558676471
  • 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.