Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1199747

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-1199747
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 188
  • Number of elements: 5
  • Element list: ['Li', 'Mg', 'B', 'H', 'N']
  • Chemical System: B-H-Li-Mg-N
  • Density: 0.8077909830225506
  • Atomic Density: 0.11446697179829089
  • Unit Cell Volume: 1642.3951559694099
  • Molar Volume: 5.26102915573933
  • Full Formula: Li8 Mg4 B16 H136 N24
  • Reduced Formula: Li2MgB4(H17N3)2
  • Formula Anonymous: AB2C4D6E34
  • Spacegroup Number: 96
  • Spacegroup Symbol: P4_32_12
  • Crystal System: tetragonal
  • Pointgroup: 422

Thermodynamics:

  • Final energy: -864.11075597
  • Final energy per atom: -4.596333808351064
  • 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.