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  1. Third-Parties
  2. MatprojStructure
  3. mp-1201631

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-1201631
  • 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: 92
  • Number of elements: 6
  • Element list: ['Al', 'Cu', 'H', 'S', 'Cl', 'O']
  • Chemical System: Al-Cl-Cu-H-O-S
  • Density: 3.0178277195544676
  • Atomic Density: 0.10477335973424297
  • Unit Cell Volume: 878.0858057177652
  • Molar Volume: 5.747778610206952
  • Full Formula: Al2 Cu12 H36 S2 Cl2 O38
  • Reduced Formula: AlCu6H18SClO19
  • Formula Anonymous: ABCD6E18F19
  • Spacegroup Number: 159
  • Spacegroup Symbol: P31c
  • Crystal System: trigonal
  • Pointgroup: 31m

Thermodynamics:

  • Final energy: -499.59993058
  • Final energy per atom: -5.430434028043478
  • 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.