Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1225825

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-1225825
  • 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: 12
  • Number of elements: 4
  • Element list: ['La', 'Gd', 'Br', 'O']
  • Chemical System: Br-Gd-La-O
  • Density: 6.141542944988063
  • Atomic Density: 0.046348381200335666
  • Unit Cell Volume: 258.9087189071685
  • Molar Volume: 12.993206243752018
  • Full Formula: La3 Gd1 Br4 O4
  • Reduced Formula: La3Gd(BrO)4
  • Formula Anonymous: AB3C4D4
  • Spacegroup Number: 99
  • Spacegroup Symbol: P4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -95.73311886
  • Final energy per atom: -7.977759905
  • 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.