Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-558517

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-558517
  • 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: 56
  • Number of elements: 5
  • Element list: ['K', 'Cr', 'Hg', 'Cl', 'O']
  • Chemical System: Cl-Cr-Hg-K-O
  • Density: 3.3068794718094736
  • Atomic Density: 0.049286277675887016
  • Unit Cell Volume: 1136.2188958205222
  • Molar Volume: 12.218696651433858
  • Full Formula: K8 Cr8 Hg4 Cl8 O28
  • Reduced Formula: K2Cr2HgCl2O7
  • Formula Anonymous: AB2C2D2E7
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -337.42761806
  • Final energy per atom: -6.025493179642857
  • 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.