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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228259

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-1228259
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 3
  • Element list: ['Ba', 'Si', 'Au']
  • Chemical System: Au-Ba-Si
  • Density: 4.208907959736897
  • Atomic Density: 0.047242925438452966
  • Unit Cell Volume: 1143.028284104675
  • Molar Volume: 12.747180036184488
  • Full Formula: Ba8 Si43 Au3
  • Reduced Formula: Ba8Si43Au3
  • Formula Anonymous: A3B8C43
  • Spacegroup Number: 155
  • Spacegroup Symbol: R32H
  • Crystal System: trigonal
  • Pointgroup: 32

Thermodynamics:

  • Final energy: -269.70126572
  • Final energy per atom: -4.994467883703703
  • 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.