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  1. Third-Parties
  2. MatprojStructure
  3. mp-863744

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-863744
  • 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: 4
  • Number of elements: 3
  • Element list: ['Ca', 'Pd', 'Au']
  • Chemical System: Au-Ca-Pd
  • Density: 6.830538066248632
  • Atomic Density: 0.04289950064521016
  • Unit Cell Volume: 93.2411785647815
  • Molar Volume: 14.037787548635226
  • Full Formula: Ca2 Pd1 Au1
  • Reduced Formula: Ca2PdAu
  • Formula Anonymous: ABC2
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -15.44150129
  • Final energy per atom: -3.8603753225
  • 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.