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  1. Third-Parties
  2. MatprojStructure
  3. mp-567485

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-567485
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 3
  • Element list: ['Ca', 'Ga', 'Au']
  • Chemical System: Au-Ca-Ga
  • Density: 11.677982282036067
  • Atomic Density: 0.05018294716770602
  • Unit Cell Volume: 797.0835165643878
  • Molar Volume: 12.000372835566338
  • Full Formula: Ca8 Ga8 Au24
  • Reduced Formula: CaGaAu3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 205
  • Spacegroup Symbol: Pa-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -141.99189866
  • Final energy per atom: -3.5497974665000003
  • 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.