Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228389

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-1228389
  • 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: 30
  • Number of elements: 5
  • Element list: ['Ba', 'Ni', 'Ir', 'Ru', 'O']
  • Chemical System: Ba-Ir-Ni-O-Ru
  • Density: 7.19070223089605
  • Atomic Density: 0.07153995515091056
  • Unit Cell Volume: 419.34608341193734
  • Molar Volume: 8.41787047153796
  • Full Formula: Ba6 Ni2 Ir2 Ru2 O18
  • Reduced Formula: Ba3NiIrRuO9
  • Formula Anonymous: ABCD3E9
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -211.65171195
  • Final energy per atom: -7.055057065
  • 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.