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  1. Third-Parties
  2. MatprojStructure
  3. mp-695113

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-695113
  • 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: 75
  • Number of elements: 5
  • Element list: ['P', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-N-O-P
  • Density: 1.6482659178616919
  • Atomic Density: 0.10831401790305346
  • Unit Cell Volume: 692.4311502055883
  • Molar Volume: 5.559890470862342
  • Full Formula: P4 H35 C4 N16 O16
  • Reduced Formula: P4H35C4(NO)16
  • Formula Anonymous: A4B4C16D16E35
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -456.8058148
  • Final energy per atom: -6.090744197333334
  • 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.