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  1. Third-Parties
  2. MatprojStructure
  3. mp-1246175

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-1246175
  • 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: 18
  • Number of elements: 3
  • Element list: ['Ca', 'Zr', 'N']
  • Chemical System: Ca-N-Zr
  • Density: 3.0790278622103195
  • Atomic Density: 0.04652270944270183
  • Unit Cell Volume: 386.9078180446285
  • Molar Volume: 12.94451856338456
  • Full Formula: Ca6 Zr4 N8
  • Reduced Formula: Ca3Zr2N4
  • Formula Anonymous: A2B3C4
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -135.7975015
  • Final energy per atom: -7.54430563888889
  • 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.