Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-555958

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-555958
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 132
  • Number of elements: 4
  • Element list: ['Ba', 'Li', 'P', 'O']
  • Chemical System: Ba-Li-O-P
  • Density: 3.1021265263827624
  • Atomic Density: 0.07267495078119633
  • Unit Cell Volume: 1816.3066996414564
  • Molar Volume: 8.286405006493858
  • Full Formula: Ba8 Li12 P28 O84
  • Reduced Formula: Ba2Li3(PO3)7
  • Formula Anonymous: A2B3C7D21
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -983.0118218
  • Final energy per atom: -7.447059256060606
  • 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.