Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228206

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-1228206
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 5
  • Element list: ['Ba', 'Pr', 'Sm', 'Cu', 'O']
  • Chemical System: Ba-Cu-O-Pr-Sm
  • Density: 6.533021554078717
  • Atomic Density: 0.0707484826179928
  • Unit Cell Volume: 367.49904786491726
  • Molar Volume: 8.512042290032728
  • Full Formula: Ba4 Pr1 Sm1 Cu6 O14
  • Reduced Formula: Ba4PrSm(Cu3O7)2
  • Formula Anonymous: ABC4D6E14
  • Spacegroup Number: 47
  • Spacegroup Symbol: Pmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -167.11444311
  • Final energy per atom: -6.427478581153846
  • 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.