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  1. Third-Parties
  2. MatprojStructure
  3. mp-758632

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-758632
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 5
  • Element list: ['Na', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-N-Na-O
  • Density: 1.7582885981309422
  • Atomic Density: 0.08902477808555233
  • Unit Cell Volume: 606.5726998848152
  • Molar Volume: 6.764566999777024
  • Full Formula: Na6 H12 C12 N18 O6
  • Reduced Formula: NaH2C2N3O
  • Formula Anonymous: ABC2D2E3
  • Spacegroup Number: 190
  • Spacegroup Symbol: P-62c
  • Crystal System: hexagonal
  • Pointgroup: -62m

Thermodynamics:

  • Final energy: -374.23252468
  • Final energy per atom: -6.930231938518518
  • 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.