Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228152

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-1228152
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 5
  • Element list: ['Ba', 'Y', 'Cu', 'Pd', 'O']
  • Chemical System: Ba-Cu-O-Pd-Y
  • Density: 6.301882523407566
  • Atomic Density: 0.07174792268011491
  • Unit Cell Volume: 362.3798296700506
  • Molar Volume: 8.393470549453342
  • Full Formula: Ba4 Y2 Cu5 Pd1 O14
  • Reduced Formula: Ba4Y2Cu5PdO14
  • Formula Anonymous: AB2C4D5E14
  • Spacegroup Number: 69
  • Spacegroup Symbol: Fmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -171.86654817
  • Final energy per atom: -6.610251852692307
  • 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.