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  1. Third-Parties
  2. MatprojStructure
  3. mp-768786

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-768786
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 3
  • Element list: ['Ba', 'Y', 'I']
  • Chemical System: Ba-I-Y
  • Density: 4.3499745640959215
  • Atomic Density: 0.021303747448195118
  • Unit Cell Volume: 1314.322753219279
  • Molar Volume: 28.267987942704433
  • Full Formula: Ba4 Y4 I20
  • Reduced Formula: BaYI5
  • Formula Anonymous: ABC5
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -113.43876801
  • Final energy per atom: -4.051384571785714
  • 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.