Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1189937

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-1189937
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 4
  • Element list: ['Pb', 'Cl', 'O', 'F']
  • Chemical System: Cl-F-O-Pb
  • Density: 5.526121497891247
  • Atomic Density: 0.040862850515321486
  • Unit Cell Volume: 489.4421154613533
  • Molar Volume: 14.73744656590221
  • Full Formula: Pb6 Cl8 O4 F2
  • Reduced Formula: Pb3Cl4O2F
  • Formula Anonymous: AB2C3D4
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -81.30980856
  • Final energy per atom: -4.0654904279999995
  • 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.