Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1223672

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-1223672
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 4
  • Element list: ['K', 'Ba', 'Bi', 'O']
  • Chemical System: Ba-Bi-K-O
  • Density: 6.784857598202287
  • Atomic Density: 0.062130333250993125
  • Unit Cell Volume: 241.42796626252172
  • Molar Volume: 9.692754641556245
  • Full Formula: K2 Ba1 Bi3 O9
  • Reduced Formula: K2Ba(BiO3)3
  • Formula Anonymous: AB2C3D9
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -86.99271432
  • Final energy per atom: -5.799514288
  • 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.