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  1. Third-Parties
  2. MatprojStructure
  3. mp-541627

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-541627
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 4
  • Element list: ['K', 'Fe', 'C', 'N']
  • Chemical System: C-Fe-K-N
  • Density: 1.810828378625838
  • Atomic Density: 0.05299439178533838
  • Unit Cell Volume: 603.837480192635
  • Molar Volume: 11.363732193386749
  • Full Formula: K6 Fe2 C12 N12
  • Reduced Formula: K3Fe(CN)6
  • Formula Anonymous: AB3C6D6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -242.55070824
  • Final energy per atom: -7.5797096325
  • 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.