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  1. Third-Parties
  2. MatprojStructure
  3. mp-1223485

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-1223485
  • 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: 5
  • Number of elements: 4
  • Element list: ['K', 'Fe', 'Cu', 'Se']
  • Chemical System: Cu-Fe-K-Se
  • Density: 4.97713491768129
  • Atomic Density: 0.047364295338578506
  • Unit Cell Volume: 105.56475007720572
  • Molar Volume: 12.714515685183073
  • Full Formula: K1 Fe1 Cu1 Se2
  • Reduced Formula: KFeCuSe2
  • Formula Anonymous: ABCD2
  • Spacegroup Number: 119
  • Spacegroup Symbol: I-4m2
  • Crystal System: tetragonal
  • Pointgroup: -4m2

Thermodynamics:

  • Final energy: -24.03098075
  • Final energy per atom: -4.80619615
  • 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.