Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1207064

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-1207064
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 4
  • Element list: ['Ba', 'Tb', 'Ta', 'O']
  • Chemical System: Ba-O-Ta-Tb
  • Density: 7.5739359023691994
  • Atomic Density: 0.06419393557262443
  • Unit Cell Volume: 155.7779548924324
  • Molar Volume: 9.381167716671586
  • Full Formula: Ba2 Tb1 Ta1 O6
  • Reduced Formula: Ba2TbTaO6
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 87
  • Spacegroup Symbol: I4/m
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -85.74287229
  • Final energy per atom: -8.574287229
  • 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.