BaNdFe2O5
BaNdFe2O5 is a semiconducting complex oxide ferrite that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
About BaNdFe2O5
BaNdFe2O5 is a complex oxide belonging to the ferrite family, characterized by its semiconducting electronic nature. As a material positioned near the thermodynamic stability hull, it represents a viable candidate for synthesis and experimental characterization in advanced materials research.
Its unique structural arrangement, involving barium, neodymium, and iron, makes it a subject of interest for those studying magnetic oxides. The compound's existence across multiple structural databases underscores its significance as a stable, tunable phase within the broader class of ferrite materials.
Key Properties
Cross-validated computational properties for BaNdFe2O5, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaNdFe2O5. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for BaNdFe2O5, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 0.34 | 0.0036 | -2.493 | — |
| — | — | 0.00 | 0.0040 | -2.493 | — |
| Pmc21 (No. 26) | orthorhombic | 0.00 | 0.0076 | -7.905 | 6.20 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0151 | -7.897 | 6.23 |
| Pmma (No. 51) | orthorhombic | 0.91 | 0.0161 | -7.896 | 6.20 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0208 | -2.375 | — |
| Pmc21 (No. 26) | orthorhombic | — | — | — | 6.56 |
| Pmmm (No. 47) | orthorhombic | — | — | — | 6.56 |
| Pmmm (No. 47) | orthorhombic | — | — | — | 6.54 |
| Pmc21 (No. 26) | orthorhombic | — | — | — | 6.57 |
| Pmmm (No. 47) | orthorhombic | — | — | — | 6.52 |
| Pmma (No. 51) | orthorhombic | — | — | — | 6.76 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaNdFe2O5.
Applications
Where BaNdFe2O5 is used.
Frequently Asked Questions
Common questions about BaNdFe2O5, answered from cross-validated data.
What is BaNdFe2O5?
BaNdFe2O5 is a semiconducting complex oxide ferrite that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
What is BaNdFe2O5 used for?
What is the band gap of BaNdFe2O5?
Is BaNdFe2O5 a metal, semiconductor, or insulator?
Is BaNdFe2O5 thermodynamically stable?
What is the crystal structure of BaNdFe2O5?
What is the density of BaNdFe2O5?
How many polymorphs of BaNdFe2O5 are known?
How is BaNdFe2O5 synthesized?
What elements does BaNdFe2O5 contain?
Where does the data for BaNdFe2O5 come from?
How It Compares
Within the spinel and hexagonal ferrites class.
Within the diverse landscape of ferrites, BaNdFe2O5 occupies a distinct niche compared to standard spinel ferrites like MgFe2O4 or ZnFe2O4. While those spinels are widely utilized for their well-defined magnetic properties, BaNdFe2O5 offers a more complex structural framework that differentiates it from simpler perovskite-related structures like BaFeO3, providing a unique platform for exploring coupled magnetic and electronic phenomena.
Related Compounds
Other Spinel and Hexagonal Ferrites in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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