Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-39208

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-39208
  • 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: 40
  • Number of elements: 5
  • Element list: ['Ba', 'La', 'Ti', 'Cr', 'O']
  • Chemical System: Ba-Cr-La-O-Ti
  • Density: 6.199374773859104
  • Atomic Density: 0.07908100518014392
  • Unit Cell Volume: 505.81046496413796
  • Molar Volume: 7.6151545447377185
  • Full Formula: Ba4 La4 Ti4 Cr4 O24
  • Reduced Formula: BaLaTiCrO6
  • Formula Anonymous: ABCDE6
  • Spacegroup Number: 51
  • Spacegroup Symbol: Pmma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -348.26067325
  • Final energy per atom: -8.706516831250001
  • 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.