Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1202516

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-1202516
  • 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: ['Hg', 'H', 'C', 'S', 'N', 'Cl']
  • Chemical System: C-Cl-H-Hg-N-S
  • Density: 1.5128892672421252
  • Atomic Density: 0.034594024730392574
  • Unit Cell Volume: 1965.6573795606562
  • Molar Volume: 17.40803739065738
  • Full Formula: Hg4 H16 C8 S8 N24 Cl8
  • Reduced Formula: HgH4C2S2(N3Cl)2
  • Formula Anonymous: AB2C2D2E4F6
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -396.03245677000007
  • Final energy per atom: -5.824006717205883
  • 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.