Crystal structure and magnetic properties of new Fe3Co3X2 (X = Ti, Nb) intermetallic compounds

Jie Zhang, Manh Cuong Nguyen, Balamurugan Balasubramanian, Bhaskar Das, David J. Sellmyer, Zhi Zeng, Kai Ming Ho, Cai Zhuang Wang

Research output: Contribution to journalArticlepeer-review

9 Scopus citations


The structure and magnetic properties of new magnetic Fe3Co3X2 (X = Ti, Nb) compounds are studied by genetic algorithm, first-principles density functional theory (DFT) calculations, and experiments. The atomic structure of a hexagonal structure with P-6m2 symmetry is determined. The simulated x-ray diffraction (XRD) spectra of the P-6m2 structures agree well with experimental XRD data for both Fe3Co3Ti2 and Fe3Co3Nb2. The magnetic properties of these structures as well as the effect of the disorder of Fe and Co on their magnetic properties are also investigated. The magnetocrystalline anisotropy energy is found to be very sensitive to the occupancy disorder between Fe and Co.

Original languageEnglish (US)
Article number175002
JournalJournal of Physics D: Applied Physics
Issue number17
StatePublished - Mar 29 2016


  • genetic algorithm: first-principles calculations
  • magnetocrystalline anisotropy energy
  • rare-earth free magnetic materials
  • x-ray diffraction

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Acoustics and Ultrasonics
  • Surfaces, Coatings and Films


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