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  1. Third-Parties
  2. MatprojStructure
  3. mp-580886

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-580886
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 3
  • Element list: ['Zr', 'I', 'N']
  • Chemical System: I-N-Zr
  • Density: 5.816178268011491
  • Atomic Density: 0.045265666844867665
  • Unit Cell Volume: 132.55079220555646
  • Molar Volume: 13.303992141856197
  • Full Formula: Zr2 I2 N2
  • Reduced Formula: ZrIN
  • Formula Anonymous: ABC
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -46.35954393
  • Final energy per atom: -7.726590655
  • 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.