Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228182

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-1228182
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 5
  • Element list: ['Ba', 'Pr', 'Y', 'Cu', 'O']
  • Chemical System: Ba-Cu-O-Pr-Y
  • Density: 6.327747434820984
  • Atomic Density: 0.07156739602645908
  • Unit Cell Volume: 363.293922142809
  • Molar Volume: 8.41464283229414
  • Full Formula: Ba4 Pr1 Y1 Cu6 O14
  • Reduced Formula: Ba4PrY(Cu3O7)2
  • Formula Anonymous: ABC4D6E14
  • Spacegroup Number: 65
  • Spacegroup Symbol: Cmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -169.22155051
  • Final energy per atom: -6.508521173461538
  • 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.