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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228619

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-1228619
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 37
  • Number of elements: 5
  • Element list: ['Ba', 'Pr', 'Fe', 'Cu', 'O']
  • Chemical System: Ba-Cu-Fe-O-Pr
  • Density: 6.423175173825402
  • Atomic Density: 0.07429090243616182
  • Unit Cell Volume: 498.04213957145157
  • Molar Volume: 8.106161807867156
  • Full Formula: Ba4 Pr4 Fe4 Cu4 O21
  • Reduced Formula: Ba4Pr4Fe4Cu4O21
  • Formula Anonymous: A4B4C4D4E21
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -268.93170232
  • Final energy per atom: -7.268424387027027
  • 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.