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  1. Third-Parties
  2. MatprojStructure
  3. mp-704634

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-704634
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 19
  • Number of elements: 4
  • Element list: ['Ba', 'Nd', 'Fe', 'O']
  • Chemical System: Ba-Fe-Nd-O
  • Density: 6.302565870196888
  • Atomic Density: 0.0749231476967094
  • Unit Cell Volume: 253.5931896096041
  • Molar Volume: 8.037757282138976
  • Full Formula: Ba2 Nd2 Fe4 O11
  • Reduced Formula: Ba2Nd2Fe4O11
  • Formula Anonymous: A2B2C4D11
  • Spacegroup Number: 65
  • Spacegroup Symbol: Cmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -150.35065214
  • Final energy per atom: -7.9131922178947365
  • 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.