Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1195131

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-1195131
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 4
  • Element list: ['Sr', 'Ca', 'Ir', 'O']
  • Chemical System: Ca-Ir-O-Sr
  • Density: 6.75445129397711
  • Atomic Density: 0.0733904690114165
  • Unit Cell Volume: 817.5448502811244
  • Molar Volume: 8.205616943343427
  • Full Formula: Sr12 Ca4 Ir8 O36
  • Reduced Formula: Sr3CaIr2O9
  • Formula Anonymous: AB2C3D9
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -419.8581109
  • Final energy per atom: -6.997635181666666
  • 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.