Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-649619

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-649619
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 4
  • Element list: ['As', 'Pb', 'Cl', 'O']
  • Chemical System: As-Cl-O-Pb
  • Density: 6.43465617847638
  • Atomic Density: 0.0484308630256784
  • Unit Cell Volume: 743.3276582519815
  • Molar Volume: 12.434510524429466
  • Full Formula: As6 Pb10 Cl2 O18
  • Reduced Formula: As3Pb5ClO9
  • Formula Anonymous: AB3C5D9
  • Spacegroup Number: 173
  • Spacegroup Symbol: P6_3
  • Crystal System: hexagonal
  • Pointgroup: 6

Thermodynamics:

  • Final energy: -213.42288026
  • Final energy per atom: -5.928413340555555
  • 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.