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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204090

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-1204090
  • 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: 86
  • Number of elements: 5
  • Element list: ['P', 'H', 'S', 'N', 'O']
  • Chemical System: H-N-O-P-S
  • Density: 1.6495416014517346
  • Atomic Density: 0.07055582266958303
  • Unit Cell Volume: 1218.8930232270543
  • Molar Volume: 8.535285299134037
  • Full Formula: P12 H34 S12 N14 O14
  • Reduced Formula: P6H17S6(NO)7
  • Formula Anonymous: A6B6C7D7E17
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -490.89139397
  • Final energy per atom: -5.708039464767442
  • 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.