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  1. Third-Parties
  2. MatprojStructure
  3. mp-1226791

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-1226791
  • 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: 5
  • Number of elements: 3
  • Element list: ['Ca', 'Al', 'Au']
  • Chemical System: Al-Au-Ca
  • Density: 5.1783894221469
  • Atomic Density: 0.04903467084997628
  • Unit Cell Volume: 101.96866652368726
  • Molar Volume: 12.281393258302892
  • Full Formula: Ca1 Al3 Au1
  • Reduced Formula: CaAl3Au
  • Formula Anonymous: ABC3
  • Spacegroup Number: 107
  • Spacegroup Symbol: I4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -18.97373514
  • Final energy per atom: -3.7947470279999997
  • 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.