Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-622294

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-622294
  • 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: 28
  • Number of elements: 4
  • Element list: ['Hg', 'Pb', 'S', 'Br']
  • Chemical System: Br-Hg-Pb-S
  • Density: 4.206263507846075
  • Atomic Density: 0.02130375367186331
  • Unit Cell Volume: 1314.322369253672
  • Molar Volume: 28.267979684508244
  • Full Formula: Hg8 Pb4 S8 Br8
  • Reduced Formula: Hg2Pb(SBr)2
  • Formula Anonymous: AB2C2D2
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -82.48503903
  • Final energy per atom: -2.9458942510714285
  • 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.