Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1212240

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-1212240
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 4
  • Element list: ['Hg', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-Hg-N
  • Density: 3.66766969835185
  • Atomic Density: 0.03841403182781681
  • Unit Cell Volume: 572.7073924083414
  • Molar Volume: 15.676929688070853
  • Full Formula: Hg4 C2 N6 Cl10
  • Reduced Formula: Hg2CN3Cl5
  • Formula Anonymous: AB2C3D5
  • Spacegroup Number: 20
  • Spacegroup Symbol: C222_1
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -83.41433191
  • Final energy per atom: -3.7915605413636366
  • 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.