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  1. Third-Parties
  2. MatprojStructure
  3. mp-740718

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-740718
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 4
  • Element list: ['Al', 'H', 'N', 'Cl']
  • Chemical System: Al-Cl-H-N
  • Density: 1.6012050743773096
  • Atomic Density: 0.06912251911243614
  • Unit Cell Volume: 1388.838271994173
  • Molar Volume: 8.712270382108413
  • Full Formula: Al8 H48 N16 Cl24
  • Reduced Formula: AlH6N2Cl3
  • Formula Anonymous: AB2C3D6
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -474.57169391
  • Final energy per atom: -4.943455144895833
  • 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.