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  1. Third-Parties
  2. MatprojStructure
  3. mp-23052

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-23052
  • 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: 6
  • Number of elements: 3
  • Element list: ['Zr', 'I', 'N']
  • Chemical System: I-N-Zr
  • Density: 4.967871238532102
  • Atomic Density: 0.03866353368987725
  • Unit Cell Volume: 155.1849876973583
  • Molar Volume: 15.575763995872668
  • Full Formula: Zr2 I2 N2
  • Reduced Formula: ZrIN
  • Formula Anonymous: ABC
  • Spacegroup Number: 59
  • Spacegroup Symbol: Pmmn1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -46.53866713
  • Final energy per atom: -7.756444521666666
  • 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.