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  1. Third-Parties
  2. MatprojStructure
  3. mp-1246353

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-1246353
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 3
  • Element list: ['Na', 'Re', 'N']
  • Chemical System: N-Na-Re
  • Density: 4.938775699103994
  • Atomic Density: 0.058156091071717056
  • Unit Cell Volume: 687.8041364690882
  • Molar Volume: 10.355133312817749
  • Full Formula: Na12 Re8 N20
  • Reduced Formula: Na3Re2N5
  • Formula Anonymous: A2B3C5
  • Spacegroup Number: 80
  • Spacegroup Symbol: I4_1
  • Crystal System: tetragonal
  • Pointgroup: 4

Thermodynamics:

  • Final energy: -296.41036731
  • Final energy per atom: -7.410259182750001
  • 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.