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  1. Third-Parties
  2. MatprojStructure
  3. mp-559940

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-559940
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 4
  • Element list: ['Al', 'S', 'N', 'Cl']
  • Chemical System: Al-Cl-N-S
  • Density: 1.7907785709468997
  • Atomic Density: 0.033930431204016606
  • Unit Cell Volume: 1178.8827486302293
  • Molar Volume: 17.74849462946734
  • Full Formula: Al4 S8 N4 Cl24
  • Reduced Formula: AlS2NCl6
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -168.03125714
  • Final energy per atom: -4.2007814285
  • 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.