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  1. Third-Parties
  2. MatprojStructure
  3. mp-22449

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-22449
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 4
  • Element list: ['In', 'Cu', 'P', 'Se']
  • Chemical System: Cu-In-P-Se
  • Density: 4.705245794747616
  • Atomic Density: 0.03968181273695548
  • Unit Cell Volume: 504.0092329596147
  • Molar Volume: 15.176072726112155
  • Full Formula: In2 Cu2 P4 Se12
  • Reduced Formula: InCu(PSe3)2
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 163
  • Spacegroup Symbol: P-31c
  • Crystal System: trigonal
  • Pointgroup: -31m

Thermodynamics:

  • Final energy: -86.85179487
  • Final energy per atom: -4.3425897435000005
  • 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.