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  1. Third-Parties
  2. MatprojStructure
  3. mp-570506

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-570506
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 2
  • Element list: ['Zr', 'I']
  • Chemical System: I-Zr
  • Density: 5.35536037707361
  • Atomic Density: 0.028041439193378856
  • Unit Cell Volume: 427.9380925224922
  • Molar Volume: 21.475861914469593
  • Full Formula: Zr4 I8
  • Reduced Formula: ZrI2
  • Formula Anonymous: AB2
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -60.12713948
  • Final energy per atom: -5.010594956666666
  • 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.