Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-698470

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-698470
  • 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: 104
  • Number of elements: 5
  • Element list: ['Li', 'Al', 'H', 'C', 'N']
  • Chemical System: Al-C-H-Li-N
  • Density: 1.0461862928235683
  • Atomic Density: 0.10628612906929098
  • Unit Cell Volume: 978.4908050626193
  • Molar Volume: 5.665970538896937
  • Full Formula: Li4 Al4 H64 C16 N16
  • Reduced Formula: LiAlH16(CN)4
  • Formula Anonymous: ABC4D4E16
  • Spacegroup Number: 80
  • Spacegroup Symbol: I4_1
  • Crystal System: tetragonal
  • Pointgroup: 4

Thermodynamics:

  • Final energy: -555.94387035
  • Final energy per atom: -5.345614137980769
  • 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.