Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-695979

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-695979
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 4
  • Element list: ['Al', 'H', 'Br', 'O']
  • Chemical System: Al-Br-H-O
  • Density: 1.5471821833924315
  • Atomic Density: 0.06506237109381631
  • Unit Cell Volume: 1229.5893717836452
  • Molar Volume: 9.255950342351355
  • Full Formula: Al2 H36 Br6 O36
  • Reduced Formula: AlH18(BrO6)3
  • Formula Anonymous: AB3C18D18
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -382.86910836
  • Final energy per atom: -4.7858638545
  • 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.