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  1. Third-Parties
  2. MatprojStructure
  3. mp-557743

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-557743
  • 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: 78
  • Number of elements: 4
  • Element list: ['K', 'Ca', 'Al', 'F']
  • Chemical System: Al-Ca-F-K
  • Density: 2.8895808790249857
  • Atomic Density: 0.07438356330350074
  • Unit Cell Volume: 1048.6187611333357
  • Molar Volume: 8.096063824515083
  • Full Formula: K6 Ca6 Al12 F54
  • Reduced Formula: KCaAl2F9
  • Formula Anonymous: ABC2D9
  • Spacegroup Number: 20
  • Spacegroup Symbol: C222_1
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -468.0996055
  • Final energy per atom: -6.001276993589744
  • 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.