Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1076090

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-1076090
  • 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: 144
  • Number of elements: 4
  • Element list: ['Ba', 'Sr', 'Fe', 'O']
  • Chemical System: Ba-Fe-O-Sr
  • Density: 4.900308684627221
  • Atomic Density: 0.0700119975321882
  • Unit Cell Volume: 2056.7903370246736
  • Molar Volume: 8.601583974562795
  • Full Formula: Ba4 Sr28 Fe32 O80
  • Reduced Formula: BaSr7(Fe2O5)4
  • Formula Anonymous: AB7C8D20
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -1061.01569628
  • Final energy per atom: -7.368164557499999
  • 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.