Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228820

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-1228820
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 5
  • Number of elements: 4
  • Element list: ['Cs', 'Hg', 'Br', 'Cl']
  • Chemical System: Br-Cl-Cs-Hg
  • Density: 4.837331264958629
  • Atomic Density: 0.030075120645567117
  • Unit Cell Volume: 166.2503721572591
  • Molar Volume: 20.023662850667986
  • Full Formula: Cs1 Hg1 Br1 Cl2
  • Reduced Formula: CsHgBrCl2
  • Formula Anonymous: ABCD2
  • Spacegroup Number: 123
  • Spacegroup Symbol: P4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -13.77340125
  • Final energy per atom: -2.75468025
  • 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.