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  1. Third-Parties
  2. MatprojStructure
  3. mp-1223659

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-1223659
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 4
  • Element list: ['K', 'Ba', 'Fe', 'Se']
  • Chemical System: Ba-Fe-K-Se
  • Density: 4.730520361133818
  • Atomic Density: 0.039133229526363306
  • Unit Cell Volume: 613.2895314410905
  • Molar Volume: 15.38881618738622
  • Full Formula: K2 Ba2 Fe8 Se12
  • Reduced Formula: KBa(Fe2Se3)2
  • Formula Anonymous: ABC4D6
  • Spacegroup Number: 26
  • Spacegroup Symbol: Pmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -136.97533091
  • Final energy per atom: -5.7073054545833335
  • 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.