Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1195057

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-1195057
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 78
  • Number of elements: 7
  • Element list: ['K', 'Ba', 'Li', 'Al', 'B', 'O', 'F']
  • Chemical System: Al-B-Ba-F-K-Li-O
  • Density: 3.0825159248649654
  • Atomic Density: 0.06862692459050024
  • Unit Cell Volume: 1136.5801464283777
  • Molar Volume: 8.775186701042438
  • Full Formula: K6 Ba6 Li4 Al8 B12 O40 F2
  • Reduced Formula: K3Ba3Li2Al4B6O20F
  • Formula Anonymous: AB2C3D3E4F6G20
  • Spacegroup Number: 190
  • Spacegroup Symbol: P-62c
  • Crystal System: hexagonal
  • Pointgroup: -62m

Thermodynamics:

  • Final energy: -577.47853531
  • Final energy per atom: -7.40357096551282
  • 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.