Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-685174

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-685174
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 160
  • Number of elements: 2
  • Element list: ['In', 'Br']
  • Chemical System: Br-In
  • Density: 4.2742437792828385
  • Atomic Density: 0.027421122163395664
  • Unit Cell Volume: 5834.918025841528
  • Molar Volume: 21.961686046674373
  • Full Formula: In64 Br96
  • Reduced Formula: In2Br3
  • Formula Anonymous: A2B3
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -504.59267641
  • Final energy per atom: -3.1537042275625002
  • 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.