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  1. Third-Parties
  2. MatprojStructure
  3. mp-568611

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-568611
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 4
  • Element list: ['K', 'Cu', 'P', 'Se']
  • Chemical System: Cu-K-P-Se
  • Density: 3.8040635749527003
  • Atomic Density: 0.03709915165430047
  • Unit Cell Volume: 1940.7451865992705
  • Molar Volume: 16.232556518046213
  • Full Formula: K12 Cu12 P12 Se36
  • Reduced Formula: KCuPSe3
  • Formula Anonymous: ABCD3
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -305.48570732
  • Final energy per atom: -4.242857046111111
  • 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.