Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-695635

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-695635
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 6
  • Element list: ['Li', 'Al', 'P', 'H', 'O', 'F']
  • Chemical System: Al-F-H-Li-O-P
  • Density: 2.961700559464466
  • Atomic Density: 0.1054663905713517
  • Unit Cell Volume: 493.0480669557017
  • Molar Volume: 5.710009347409885
  • Full Formula: Li6 Al6 P6 H4 O28 F2
  • Reduced Formula: Li3Al3P3H2O14F
  • Formula Anonymous: AB2C3D3E3F14
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -370.89361811
  • Final energy per atom: -7.132569579038461
  • 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.