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  1. Third-Parties
  2. MatprojStructure
  3. mp-1246118

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-1246118
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 3
  • Element list: ['Ca', 'Zr', 'N']
  • Chemical System: Ca-N-Zr
  • Density: 3.228946524412312
  • Atomic Density: 0.05414414643523005
  • Unit Cell Volume: 480.19964690185867
  • Molar Volume: 11.122422563635734
  • Full Formula: Ca10 Zr4 N12
  • Reduced Formula: Ca5Zr2N6
  • Formula Anonymous: A2B5C6
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -185.06671433
  • Final energy per atom: -7.117950551153846
  • 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.