Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-29845

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-29845
  • 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: 45
  • Number of elements: 3
  • Element list: ['Cs', 'Hg', 'Cl']
  • Chemical System: Cl-Cs-Hg
  • Density: 4.166217549145514
  • Atomic Density: 0.028520284855626476
  • Unit Cell Volume: 1577.8243530103596
  • Molar Volume: 21.115289663076254
  • Full Formula: Cs9 Hg9 Cl27
  • Reduced Formula: CsHgCl3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 145
  • Spacegroup Symbol: P3_2
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -130.7556078
  • Final energy per atom: -2.9056801733333333
  • 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.