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  1. Third-Parties
  2. MatprojStructure
  3. mp-1212124

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-1212124
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 78
  • Number of elements: 4
  • Element list: ['K', 'Ca', 'Fe', 'F']
  • Chemical System: Ca-F-Fe-K
  • Density: 3.0166925673895797
  • Atomic Density: 0.06526711502709871
  • Unit Cell Volume: 1195.088827928347
  • Molar Volume: 9.226914285240928
  • Full Formula: K6 Ca6 Fe12 F54
  • Reduced Formula: KCaFe2F9
  • Formula Anonymous: ABC2D9
  • Spacegroup Number: 20
  • Spacegroup Symbol: C222_1
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -465.20532764
  • Final energy per atom: -5.9641708671794875
  • 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.