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  1. Third-Parties
  2. MatprojStructure
  3. mp-683949

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-683949
  • 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: 64
  • Number of elements: 4
  • Element list: ['Al', 'P', 'N', 'Cl']
  • Chemical System: Al-Cl-N-P
  • Density: 1.9538960507131236
  • Atomic Density: 0.039140586765468534
  • Unit Cell Volume: 1635.131337797508
  • Molar Volume: 15.385923558287034
  • Full Formula: Al4 P12 N12 Cl36
  • Reduced Formula: AlP3(NCl3)3
  • Formula Anonymous: AB3C3D9
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -324.49208905
  • Final energy per atom: -5.07018889140625
  • 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.