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  1. Third-Parties
  2. MatprojStructure
  3. mp-626542

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-626542
  • 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: ['H', 'N', 'O']
  • Chemical System: H-N-O
  • Density: 0.9392495128616166
  • Atomic Density: 0.08562377349337781
  • Unit Cell Volume: 233.57998817404152
  • Molar Volume: 7.033257837516067
  • Full Formula: H12 N4 O4
  • Reduced Formula: H3NO
  • Formula Anonymous: ABC3
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -95.39329445
  • Final energy per atom: -4.7696647225
  • 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.