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  1. Third-Parties
  2. MatprojStructure
  3. mp-1352297

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-1352297
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 31
  • Number of elements: 4
  • Element list: ['Zr', 'C', 'I', 'O']
  • Chemical System: C-I-O-Zr
  • Density: 3.746807291517664
  • Atomic Density: 0.028023824814415503
  • Unit Cell Volume: 1106.2016054301605
  • Molar Volume: 21.489360570446475
  • Full Formula: Zr6 C1 I14 O10
  • Reduced Formula: Zr6C(I7O5)2
  • Formula Anonymous: AB6C10D14
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -100.08449804
  • Final energy per atom: -3.2285321948387096
  • 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.