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  1. Third-Parties
  2. MatprojStructure
  3. mp-1246203

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-1246203
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 3
  • Element list: ['Ca', 'Ni', 'N']
  • Chemical System: Ca-N-Ni
  • Density: 3.3180472444815505
  • Atomic Density: 0.06330564180654819
  • Unit Cell Volume: 221.14932572331765
  • Molar Volume: 9.512802632035056
  • Full Formula: Ca6 Ni2 N6
  • Reduced Formula: Ca3NiN3
  • Formula Anonymous: AB3C3
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -83.76882205999999
  • Final energy per atom: -5.983487289999999
  • 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.