Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-730585

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-730585
  • 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: 72
  • Number of elements: 5
  • Element list: ['Li', 'B', 'H', 'O', 'F']
  • Chemical System: B-F-H-Li-O
  • Density: 2.059776840155969
  • Atomic Density: 0.09989039263387599
  • Unit Cell Volume: 720.7900389770069
  • Molar Volume: 6.028748712674197
  • Full Formula: Li8 B8 H16 O8 F32
  • Reduced Formula: LiBH2OF4
  • Formula Anonymous: ABCD2E4
  • Spacegroup Number: 52
  • Spacegroup Symbol: Pnna
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -410.05871524
  • Final energy per atom: -5.695259933888889
  • 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.