Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1185531

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-1185531
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 50
  • Number of elements: 5
  • Element list: ['Li', 'Nd', 'B', 'O', 'F']
  • Chemical System: B-F-Li-Nd-O
  • Density: 5.720228849451669
  • Atomic Density: 0.07483397229602572
  • Unit Cell Volume: 668.145742714441
  • Molar Volume: 8.047335421642217
  • Full Formula: Li2 Nd12 B6 O26 F4
  • Reduced Formula: LiNd6B3O13F2
  • Formula Anonymous: AB2C3D6E13
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -417.16484546
  • Final energy per atom: -8.3432969092
  • 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.