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  1. Third-Parties
  2. MatprojStructure
  3. mp-559721

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-559721
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 4
  • Element list: ['K', 'B', 'C', 'F']
  • Chemical System: B-C-F-K
  • Density: 2.27578798815223
  • Atomic Density: 0.07011866667404044
  • Unit Cell Volume: 513.4153529666022
  • Molar Volume: 8.588498677527673
  • Full Formula: K4 B4 C4 F24
  • Reduced Formula: KBCF6
  • Formula Anonymous: ABCD6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -207.91577609
  • Final energy per atom: -5.7754382247222225
  • 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.