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  1. Third-Parties
  2. MatprojStructure
  3. mp-3104

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-3104
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 3
  • Element list: ['Ba', 'Zr', 'N']
  • Chemical System: Ba-N-Zr
  • Density: 5.679937445217268
  • Atomic Density: 0.053328338327396675
  • Unit Cell Volume: 150.0140497700472
  • Molar Volume: 11.292571546160872
  • Full Formula: Ba2 Zr2 N4
  • Reduced Formula: BaZrN2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 129
  • Spacegroup Symbol: P4/nmm1
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -65.677377
  • Final energy per atom: -8.209672125
  • 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.