Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-772408

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-772408
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 46
  • Number of elements: 3
  • Element list: ['Ba', 'Tm', 'O']
  • Chemical System: Ba-O-Tm
  • Density: 7.390616492765391
  • Atomic Density: 0.057804816710757906
  • Unit Cell Volume: 795.7814351384156
  • Molar Volume: 10.418060470865974
  • Full Formula: Ba8 Tm12 O26
  • Reduced Formula: Ba4Tm6O13
  • Formula Anonymous: A4B6C13
  • Spacegroup Number: 45
  • Spacegroup Symbol: Iba2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -363.71384316
  • Final energy per atom: -7.906822677391305
  • 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.