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  1. Third-Parties
  2. MatprojStructure
  3. mp-570188

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-570188
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 2
  • Element list: ['Zr', 'I']
  • Chemical System: I-Zr
  • Density: 4.111605829836228
  • Atomic Density: 0.02098640077332893
  • Unit Cell Volume: 762.3984776052682
  • Molar Volume: 28.695443420928957
  • Full Formula: Zr4 I12
  • Reduced Formula: ZrI3
  • Formula Anonymous: AB3
  • Spacegroup Number: 59
  • Spacegroup Symbol: Pmmn1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -72.42952966
  • Final energy per atom: -4.52684560375
  • 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.