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  1. Third-Parties
  2. MatprojStructure
  3. mp-683427

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-683427
  • 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: 24
  • Number of elements: 4
  • Element list: ['Ba', 'Ca', 'Pd', 'O']
  • Chemical System: Ba-Ca-O-Pd
  • Density: 6.162650544970049
  • Atomic Density: 0.061007570612342195
  • Unit Cell Volume: 393.39379947616953
  • Molar Volume: 9.87113681065295
  • Full Formula: Ba4 Ca2 Pd6 O12
  • Reduced Formula: Ba2Ca(PdO2)3
  • Formula Anonymous: AB2C3D6
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -150.18839032
  • Final energy per atom: -6.2578495966666665
  • 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.