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  1. Third-Parties
  2. MatprojStructure
  3. mp-705530

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-705530
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 128
  • Number of elements: 4
  • Element list: ['P', 'H', 'N', 'Cl']
  • Chemical System: Cl-H-N-P
  • Density: 1.8179233432843651
  • Atomic Density: 0.05672456899680645
  • Unit Cell Volume: 2256.517806370751
  • Molar Volume: 10.61645926360241
  • Full Formula: P24 H32 N40 Cl32
  • Reduced Formula: P3H4N5Cl4
  • Formula Anonymous: A3B4C4D5
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -726.21875857
  • Final energy per atom: -5.673584051328125
  • 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.