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  1. Third-Parties
  2. MatprojStructure
  3. mp-1207461

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-1207461
  • 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: 42
  • Number of elements: 3
  • Element list: ['Zr', 'P', 'I']
  • Chemical System: I-P-Zr
  • Density: 4.90855620722259
  • Atomic Density: 0.026359470341095148
  • Unit Cell Volume: 1593.3552327309412
  • Molar Volume: 22.84621307663878
  • Full Formula: Zr12 P2 I28
  • Reduced Formula: Zr6PI14
  • Formula Anonymous: AB6C14
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -210.11122467
  • Final energy per atom: -5.002648206428572
  • 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.