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  1. Third-Parties
  2. MatprojStructure
  3. mp-1221112

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-1221112
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 3
  • Element list: ['Na', 'Ca', 'N']
  • Chemical System: Ca-N-Na
  • Density: 1.7521032710426447
  • Atomic Density: 0.050202809326203045
  • Unit Cell Volume: 398.38407986385585
  • Molar Volume: 11.995625027416107
  • Full Formula: Na4 Ca4 N12
  • Reduced Formula: NaCaN3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 70
  • Spacegroup Symbol: Fddd1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -88.42836191
  • Final energy per atom: -4.4214180955
  • 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.