Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-645291

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-645291
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 4
  • Element list: ['As', 'Pb', 'Cl', 'O']
  • Chemical System: As-Cl-O-Pb
  • Density: 6.96778825379217
  • Atomic Density: 0.05921077534046254
  • Unit Cell Volume: 709.3303500671894
  • Molar Volume: 10.170683841534977
  • Full Formula: As6 Pb10 Cl2 O24
  • Reduced Formula: As3Pb5ClO12
  • Formula Anonymous: AB3C5D12
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -261.09820315
  • Final energy per atom: -6.21662388452381
  • 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.