Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228516

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-1228516
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 5
  • Element list: ['Ba', 'Nd', 'Fe', 'Co', 'O']
  • Chemical System: Ba-Co-Fe-Nd-O
  • Density: 6.755808005451775
  • Atomic Density: 0.08237586679774393
  • Unit Cell Volume: 242.78955448330106
  • Molar Volume: 7.310564360780641
  • Full Formula: Ba2 Nd2 Fe1 Co3 O12
  • Reduced Formula: Ba2Nd2Fe(CoO4)3
  • Formula Anonymous: AB2C2D3E12
  • Spacegroup Number: 38
  • Spacegroup Symbol: Amm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -147.95339653
  • Final energy per atom: -7.3976698265
  • 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.