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  1. Third-Parties
  2. MatprojStructure
  3. mp-1104164

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-1104164
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 2
  • Element list: ['Ba', 'Au']
  • Chemical System: Au-Ba
  • Density: 6.6780505973883155
  • Atomic Density: 0.024950648473282128
  • Unit Cell Volume: 601.1867794162717
  • Molar Volume: 24.136209391305727
  • Full Formula: Ba9 Au6
  • Reduced Formula: Ba3Au2
  • Formula Anonymous: A2B3
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -46.00440916
  • Final energy per atom: -3.066960610666667
  • 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.