Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-559039

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-559039
  • 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: 54
  • Number of elements: 5
  • Element list: ['P', 'H', 'Pb', 'C', 'O']
  • Chemical System: C-H-O-P-Pb
  • Density: 3.473046859505793
  • Atomic Density: 0.06249420407600293
  • Unit Cell Volume: 864.0801302842001
  • Molar Volume: 9.636318837945542
  • Full Formula: P6 H18 Pb6 C6 O18
  • Reduced Formula: PH3PbCO3
  • Formula Anonymous: ABCD3E3
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -333.94080113
  • Final energy per atom: -6.184088909814815
  • 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.