Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1521277

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-1521277
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 5
  • Element list: ['K', 'Ba', 'La', 'Se', 'O']
  • Chemical System: Ba-K-La-O-Se
  • Density: 5.464047839745011
  • Atomic Density: 0.06711426942232597
  • Unit Cell Volume: 595.9984418260501
  • Molar Volume: 8.972966273542863
  • Full Formula: K4 Ba4 La4 Se4 O24
  • Reduced Formula: KBaLaSeO6
  • Formula Anonymous: ABCDE6
  • Spacegroup Number: 48
  • Spacegroup Symbol: Pnnn1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -261.75949177
  • Final energy per atom: -6.54398729425
  • 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.