Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-557761

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-557761
  • 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: 18
  • Number of elements: 4
  • Element list: ['K', 'Ba', 'Sb', 'O']
  • Chemical System: Ba-K-O-Sb
  • Density: 4.769357723959427
  • Atomic Density: 0.026657678052344445
  • Unit Cell Volume: 675.2276010181977
  • Molar Volume: 22.59064254649281
  • Full Formula: K2 Ba8 Sb6 O2
  • Reduced Formula: KBa4Sb3O
  • Formula Anonymous: ABC3D4
  • Spacegroup Number: 140
  • Spacegroup Symbol: I4/mcm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -78.45115016
  • Final energy per atom: -4.358397231111111
  • 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.