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  1. Third-Parties
  2. MatprojStructure
  3. mp-643655

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-643655
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 5
  • Element list: ['Li', 'Al', 'H', 'Cl', 'O']
  • Chemical System: Al-Cl-H-Li-O
  • Density: 2.0005596284114118
  • Atomic Density: 0.09715793423147301
  • Unit Cell Volume: 329.36064618008345
  • Molar Volume: 6.198300537815685
  • Full Formula: Li2 Al4 H12 Cl2 O12
  • Reduced Formula: LiAl2H6ClO6
  • Formula Anonymous: ABC2D6E6
  • Spacegroup Number: 193
  • Spacegroup Symbol: P6_3/mcm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -189.20066037
  • Final energy per atom: -5.9125206365625
  • 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.