Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1521728

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-1521728
  • 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: 10
  • Number of elements: 5
  • Element list: ['Ba', 'Sr', 'Ca', 'Fe', 'O']
  • Chemical System: Ba-Ca-Fe-O-Sr
  • Density: 4.896465748989773
  • Atomic Density: 0.0707353866301659
  • Unit Cell Volume: 141.37195647610113
  • Molar Volume: 8.513618214156747
  • Full Formula: Ba1 Sr1 Ca1 Fe1 O6
  • Reduced Formula: BaSrCaFeO6
  • Formula Anonymous: ABCDE6
  • Spacegroup Number: 216
  • Spacegroup Symbol: F-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -67.30754526
  • Final energy per atom: -6.730754526
  • 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.