Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1235947

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-1235947
  • 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: 11
  • Number of elements: 5
  • Element list: ['Ba', 'Li', 'Tb', 'Ir', 'O']
  • Chemical System: Ba-Ir-Li-O-Tb
  • Density: 7.620659681693926
  • Atomic Density: 0.0692735225085772
  • Unit Cell Volume: 158.7908280344488
  • Molar Volume: 8.69327925291277
  • Full Formula: Ba2 Li1 Tb1 Ir1 O6
  • Reduced Formula: Ba2LiTbIrO6
  • Formula Anonymous: ABCD2E6
  • Spacegroup Number: 71
  • Spacegroup Symbol: Immm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -76.84218462
  • Final energy per atom: -6.9856531472727275
  • 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.