Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-21839

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-21839
  • 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: 54
  • Number of elements: 3
  • Element list: ['Ba', 'Ge', 'Au']
  • Chemical System: Au-Ba-Ge
  • Density: 6.463464590018124
  • Atomic Density: 0.040529965398943366
  • Unit Cell Volume: 1332.347547511299
  • Molar Volume: 14.858489763618202
  • Full Formula: Ba8 Ge40 Au6
  • Reduced Formula: Ba4Ge20Au3
  • Formula Anonymous: A3B4C20
  • Spacegroup Number: 223
  • Spacegroup Symbol: Pm-3n
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -233.0239643
  • Final energy per atom: -4.315258598148148
  • 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.