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  1. Third-Parties
  2. MatprojStructure
  3. mp-1246640

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-1246640
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 3
  • Element list: ['Ba', 'Zr', 'N']
  • Chemical System: Ba-N-Zr
  • Density: 4.93300911064
  • Atomic Density: 0.0381403803152714
  • Unit Cell Volume: 367.06503407346474
  • Molar Volume: 15.789409309032862
  • Full Formula: Ba6 Zr2 N6
  • Reduced Formula: Ba3ZrN3
  • Formula Anonymous: AB3C3
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -89.73374556
  • Final energy per atom: -6.409553254285714
  • 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.