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  1. Third-Parties
  2. MatprojStructure
  3. mp-1029267

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-1029267
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 4
  • Number of elements: 3
  • Element list: ['Ca', 'Zr', 'N']
  • Chemical System: Ca-N-Zr
  • Density: 4.887887756343305
  • Atomic Density: 0.07390509165580292
  • Unit Cell Volume: 54.123469850076646
  • Molar Volume: 8.14847884641944
  • Full Formula: Ca1 Zr1 N2
  • Reduced Formula: CaZrN2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -33.882752780000004
  • Final energy per atom: -8.470688195000001
  • 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.