Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228695

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-1228695
  • 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: 54
  • Number of elements: 4
  • Element list: ['Ba', 'Nd', 'Fe', 'O']
  • Chemical System: Ba-Fe-Nd-O
  • Density: 5.877151841456913
  • Atomic Density: 0.06064231843375219
  • Unit Cell Volume: 890.4672742515856
  • Molar Volume: 9.93059123651217
  • Full Formula: Ba12 Nd4 Fe8 O30
  • Reduced Formula: Ba6Nd2Fe4O15
  • Formula Anonymous: A2B4C6D15
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -403.11060159
  • Final energy per atom: -7.465011140555555
  • 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.