Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1199091

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-1199091
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 4
  • Element list: ['Li', 'B', 'H', 'O']
  • Chemical System: B-H-Li-O
  • Density: 2.222500528440691
  • Atomic Density: 0.11300038673206515
  • Unit Cell Volume: 707.9621788347304
  • Molar Volume: 5.329309867123799
  • Full Formula: Li12 B20 H8 O40
  • Reduced Formula: Li3B5(HO5)2
  • Formula Anonymous: A2B3C5D10
  • Spacegroup Number: 96
  • Spacegroup Symbol: P4_32_12
  • Crystal System: tetragonal
  • Pointgroup: 422

Thermodynamics:

  • Final energy: -587.68259111
  • Final energy per atom: -7.346032388875
  • 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.