Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1197506

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-1197506
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 112
  • Number of elements: 3
  • Element list: ['K', 'B', 'O']
  • Chemical System: B-K-O
  • Density: 2.21101230234441
  • Atomic Density: 0.08429194968980366
  • Unit Cell Volume: 1328.7152618033228
  • Molar Volume: 7.144384229053447
  • Full Formula: K8 B40 O64
  • Reduced Formula: KB5O8
  • Formula Anonymous: AB5C8
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -909.72018059
  • Final energy per atom: -8.122501612410714
  • 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.