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  1. Third-Parties
  2. MatprojStructure
  3. mp-27529

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-27529
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 2
  • Element list: ['P', 'I']
  • Chemical System: I-P
  • Density: 3.359717132738262
  • Atomic Density: 0.01965831424460843
  • Unit Cell Volume: 406.9524935076319
  • Molar Volume: 30.634064981699318
  • Full Formula: P2 I6
  • Reduced Formula: PI3
  • Formula Anonymous: AB3
  • Spacegroup Number: 173
  • Spacegroup Symbol: P6_3
  • Crystal System: hexagonal
  • Pointgroup: 6

Thermodynamics:

  • Final energy: -22.70908787
  • Final energy per atom: -2.83863598375
  • 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.