Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1246471

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-1246471
  • 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: 22
  • Number of elements: 3
  • Element list: ['Ba', 'Ir', 'N']
  • Chemical System: Ba-Ir-N
  • Density: 7.933064074611395
  • Atomic Density: 0.04963931608719705
  • Unit Cell Volume: 443.19708114742195
  • Molar Volume: 12.131796395867806
  • Full Formula: Ba6 Ir6 N10
  • Reduced Formula: Ba3Ir3N5
  • Formula Anonymous: A3B3C5
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -155.03721928000002
  • Final energy per atom: -7.047146330909092
  • 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.