Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-2654

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-2654
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 2
  • Element list: ['Al', 'S']
  • Chemical System: Al-S
  • Density: 2.2877925200438542
  • Atomic Density: 0.04587634860224619
  • Unit Cell Volume: 653.9317298354287
  • Molar Volume: 13.126896414997477
  • Full Formula: Al12 S18
  • Reduced Formula: Al2S3
  • Formula Anonymous: A2B3
  • Spacegroup Number: 169
  • Spacegroup Symbol: P6_1
  • Crystal System: hexagonal
  • Pointgroup: 6

Thermodynamics:

  • Final energy: -160.15333372
  • Final energy per atom: -5.338444457333334
  • 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.