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  1. Third-Parties
  2. MatprojStructure
  3. mp-558658

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-558658
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 4
  • Element list: ['Y', 'C', 'N', 'O']
  • Chemical System: C-N-O-Y
  • Density: 4.151553280774142
  • Atomic Density: 0.07004981202231839
  • Unit Cell Volume: 199.85778113921984
  • Molar Volume: 8.596940642868965
  • Full Formula: Y4 C2 N4 O4
  • Reduced Formula: Y2C(NO)2
  • Formula Anonymous: AB2C2D2
  • Spacegroup Number: 194
  • Spacegroup Symbol: P6_3/mmc
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -131.90096144
  • Final energy per atom: -9.421497245714287
  • 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.