Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1185072

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-1185072
  • 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: 4
  • Number of elements: 2
  • Element list: ['K', 'Ba']
  • Chemical System: Ba-K
  • Density: 2.7738166159402726
  • Atomic Density: 0.014812751646454923
  • Unit Cell Volume: 270.03760648058284
  • Molar Volume: 40.655111917988954
  • Full Formula: K1 Ba3
  • Reduced Formula: KBa3
  • Formula Anonymous: AB3
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -6.41921395
  • Final energy per atom: -1.6048034875
  • 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.