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  1. Third-Parties
  2. MatprojStructure
  3. mp-696990

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-696990
  • 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: 56
  • Number of elements: 6
  • Element list: ['Na', 'P', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-N-Na-O-P
  • Density: 1.8660361052257073
  • Atomic Density: 0.08411935756808724
  • Unit Cell Volume: 665.720728485984
  • Molar Volume: 7.159042738914888
  • Full Formula: Na4 P4 H12 C8 N12 O16
  • Reduced Formula: NaPH3C2N3O4
  • Formula Anonymous: ABC2D3E3F4
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -372.06032213
  • Final energy per atom: -6.64393432375
  • 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.