Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-866304

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-866304
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 5
  • Element list: ['Ba', 'Gd', 'B', 'Cl', 'O']
  • Chemical System: B-Ba-Cl-Gd-O
  • Density: 4.81505458771203
  • Atomic Density: 0.05948339674654284
  • Unit Cell Volume: 403.473932436363
  • Molar Volume: 10.124070058843783
  • Full Formula: Ba4 Gd2 B4 Cl2 O12
  • Reduced Formula: Ba2GdB2ClO6
  • Formula Anonymous: ABC2D2E6
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -204.86651166
  • Final energy per atom: -8.536104652499999
  • 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.