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  1. Third-Parties
  2. MatprojStructure
  3. mp-1223766

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-1223766
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 4
  • Element list: ['K', 'Ba', 'Fe', 'As']
  • Chemical System: As-Ba-Fe-K
  • Density: 5.619425416151954
  • Atomic Density: 0.05075520324608514
  • Unit Cell Volume: 295.5362020180066
  • Molar Volume: 11.865070721521544
  • Full Formula: K2 Ba1 Fe6 As6
  • Reduced Formula: K2Ba(FeAs)6
  • Formula Anonymous: AB2C6D6
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -88.48429402
  • Final energy per atom: -5.898952934666666
  • 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.