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  1. Third-Parties
  2. MatprojStructure
  3. mp-567472

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-567472
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 3
  • Element list: ['Cu', 'P', 'I']
  • Chemical System: Cu-I-P
  • Density: 3.664701131638503
  • Atomic Density: 0.042124372326539844
  • Unit Cell Volume: 1709.2242809428749
  • Molar Volume: 14.296096125344137
  • Full Formula: Cu12 P48 I12
  • Reduced Formula: CuP4I
  • Formula Anonymous: ABC4
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -338.14076836
  • Final energy per atom: -4.696399560555555
  • 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.