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  1. Third-Parties
  2. MatprojStructure
  3. mp-29823

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-29823
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 3
  • Element list: ['Cu', 'P', 'Se']
  • Chemical System: Cu-P-Se
  • Density: 6.020141862139104
  • Atomic Density: 0.05345215143046901
  • Unit Cell Volume: 1047.6659685596612
  • Molar Volume: 11.266414164514313
  • Full Formula: Cu28 P4 Se24
  • Reduced Formula: Cu7PSe6
  • Formula Anonymous: AB6C7
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -235.85008747
  • Final energy per atom: -4.211608704821429
  • 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.