Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1216346

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-1216346
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 4
  • Element list: ['Y', 'Al', 'Ge', 'S']
  • Chemical System: Al-Ge-S-Y
  • Density: 3.8894330922423
  • Atomic Density: 0.04634330590191512
  • Unit Cell Volume: 1467.310082364882
  • Molar Volume: 12.994629197894872
  • Full Formula: Y18 Al2 Ge6 S42
  • Reduced Formula: Y9Al(GeS7)3
  • Formula Anonymous: AB3C9D21
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -450.27105837
  • Final energy per atom: -6.6216332113235294
  • 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.