Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1211214

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-1211214
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 46
  • Number of elements: 5
  • Element list: ['Li', 'Be', 'As', 'Br', 'O']
  • Chemical System: As-Be-Br-Li-O
  • Density: 3.07493142552719
  • Atomic Density: 0.07723221082163718
  • Unit Cell Volume: 595.6064122809333
  • Molar Volume: 7.797447070248636
  • Full Formula: Li8 Be6 As6 Br2 O24
  • Reduced Formula: Li4Be3As3BrO12
  • Formula Anonymous: AB3C3D4E12
  • Spacegroup Number: 218
  • Spacegroup Symbol: P-43n
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -295.34314579
  • Final energy per atom: -6.420503169347826
  • 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.