Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-23066

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-23066
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 13
  • Number of elements: 3
  • Element list: ['Pb', 'S', 'I']
  • Chemical System: I-Pb-S
  • Density: 6.118759822077646
  • Atomic Density: 0.025732463443846654
  • Unit Cell Volume: 505.19842487558884
  • Molar Volume: 23.40289251023909
  • Full Formula: Pb5 S2 I6
  • Reduced Formula: Pb5(SI3)2
  • Formula Anonymous: A2B5C6
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -47.08120103
  • Final energy per atom: -3.6216308484615385
  • 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.