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  1. Third-Parties
  2. MatprojStructure
  3. mp-1223459

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-1223459
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 4
  • Number of elements: 3
  • Element list: ['K', 'Fe', 'As']
  • Chemical System: As-Fe-K
  • Density: 4.059369940634062
  • Atomic Density: 0.03994680619700714
  • Unit Cell Volume: 100.13316159176912
  • Molar Volume: 15.075399846236483
  • Full Formula: K1 Fe1 As2
  • Reduced Formula: KFeAs2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 119
  • Spacegroup Symbol: I-4m2
  • Crystal System: tetragonal
  • Pointgroup: -4m2

Thermodynamics:

  • Final energy: -19.16751285
  • Final energy per atom: -4.7918782125
  • 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.