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  1. Third-Parties
  2. MatprojStructure
  3. mp-1226296

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-1226296
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 4
  • Element list: ['Cr', 'Cu', 'P', 'Se']
  • Chemical System: Cr-Cu-P-Se
  • Density: 4.644036165367185
  • Atomic Density: 0.042943655491518004
  • Unit Cell Volume: 232.86326898685058
  • Molar Volume: 14.023353836725567
  • Full Formula: Cr1 Cu1 P2 Se6
  • Reduced Formula: CrCu(PSe3)2
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -50.55783608
  • Final energy per atom: -5.0557836080000005
  • 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.