Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1205091

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-1205091
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 3
  • Element list: ['K', 'B', 'F']
  • Chemical System: B-F-K
  • Density: 2.0761703658229926
  • Atomic Density: 0.07457460570443926
  • Unit Cell Volume: 697.2882995331017
  • Molar Volume: 8.075323634787273
  • Full Formula: K4 B24 F24
  • Reduced Formula: KB6F6
  • Formula Anonymous: AB6C6
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -319.2896715
  • Final energy per atom: -6.140185990384615
  • 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.