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  1. Third-Parties
  2. MatprojStructure
  3. mp-556938

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-556938
  • 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: 145
  • Number of elements: 5
  • Element list: ['Pr', 'Ti', 'Se', 'I', 'O']
  • Chemical System: I-O-Pr-Se-Ti
  • Density: 5.751800468687374
  • Atomic Density: 0.044169899911027516
  • Unit Cell Volume: 3282.7785503720174
  • Molar Volume: 13.63403759603382
  • Full Formula: Pr30 Ti24 Se58 I8 O25
  • Reduced Formula: Pr30Ti24Se58I8O25
  • Formula Anonymous: A8B24C25D30E58
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -1012.10462119
  • Final energy per atom: -6.980031870275862
  • 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.