Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-849266

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-849266
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 136
  • Number of elements: 5
  • Element list: ['Li', 'B', 'H', 'Se', 'O']
  • Chemical System: B-H-Li-O-Se
  • Density: 2.336612733385073
  • Atomic Density: 0.0901495390083771
  • Unit Cell Volume: 1508.6044975489256
  • Molar Volume: 6.6801681142711065
  • Full Formula: Li8 B24 H24 Se8 O72
  • Reduced Formula: LiB3H3SeO9
  • Formula Anonymous: ABC3D3E9
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -911.46971265
  • Final energy per atom: -6.70198318125
  • 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.