Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1234634

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-1234634
  • 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: 19
  • Number of elements: 6
  • Element list: ['Mg', 'Al', 'H', 'Pb', 'O', 'F']
  • Chemical System: Al-F-H-Mg-O-Pb
  • Density: 4.8560985088718684
  • Atomic Density: 0.08235483438059611
  • Unit Cell Volume: 230.70898196690018
  • Molar Volume: 7.312431389478813
  • Full Formula: Mg1 Al2 H4 Pb2 O4 F6
  • Reduced Formula: MgAl2H4Pb2(O2F3)2
  • Formula Anonymous: AB2C2D4E4F6
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -107.22206285
  • Final energy per atom: -5.643266465789473
  • 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.