Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-680086

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-680086
  • 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: 74
  • Number of elements: 3
  • Element list: ['Bi', 'Ir', 'Br']
  • Chemical System: Bi-Br-Ir
  • Density: 6.7142926339922635
  • Atomic Density: 0.02812582312753697
  • Unit Cell Volume: 2631.0341092755184
  • Molar Volume: 21.41142939245729
  • Full Formula: Bi34 Ir3 Br37
  • Reduced Formula: Bi34Ir3Br37
  • Formula Anonymous: A3B34C37
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -272.89424266
  • Final energy per atom: -3.6877600359459457
  • 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.