Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1229018

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-1229018
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 41
  • Number of elements: 4
  • Element list: ['Ba', 'Ir', 'N', 'O']
  • Chemical System: Ba-Ir-N-O
  • Density: 3.0744999747028534
  • Atomic Density: 0.056294299767493415
  • Unit Cell Volume: 728.315303136163
  • Molar Volume: 10.69760310523913
  • Full Formula: Ba3 Ir2 N12 O24
  • Reduced Formula: Ba3Ir2(NO2)12
  • Formula Anonymous: A2B3C12D24
  • Spacegroup Number: 115
  • Spacegroup Symbol: P-4m2
  • Crystal System: tetragonal
  • Pointgroup: -4m2

Thermodynamics:

  • Final energy: -237.62417488
  • Final energy per atom: -5.795711582439024
  • 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.