BaHfO3
Barium hafnate · Barium hafnium oxide
Barium hafnate is a stable, insulating perovskite oxide valued for its potential in high-temperature and dielectric applications.
About Barium hafnate
Barium hafnate is a robust, thermodynamically stable oxide that crystallizes in a perovskite-type structure. As a wide-band-gap insulator, it exhibits excellent dielectric properties and chemical inertness, making it a subject of significant interest for advanced materials research. Its ability to maintain structural integrity under demanding conditions positions it as a valuable candidate for specialized electronic and refractory applications. The compound is well-documented across multiple crystallographic databases, reflecting its importance in solid-state chemistry and materials science.
Key Properties
Cross-validated computational properties for Barium hafnate, aggregated across 5 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 BaHfO3. 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 BaHfO3, 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. |
|---|---|---|---|---|---|
| — | — | 3.69 | 0.0000 | -3.625 | — |
| Pm-3m (No. 221) | cubic | 3.61 | 0.0000 | -3.663 | — |
| Pm-3m (No. 221) | cubic | 3.54 | 0.0000 | -9.131 | 8.33 |
| — | — | 3.64 | 0.0004 | -3.625 | — |
| — | — | 3.71 | 0.0007 | -3.624 | — |
| — | — | 3.77 | 0.0007 | -3.624 | — |
| Pm-3m (No. 221) | cubic | 3.61 | 0.0009 | -3.662 | — |
| — | — | 3.62 | 0.0015 | -3.623 | — |
| — | — | 3.69 | 0.0022 | -3.623 | — |
| — | — | 3.77 | 0.0044 | -3.621 | — |
| Pm-3m (No. 221) | cubic | 3.68 | 0.0128 | -3.650 | — |
| — | — | 4.41 | 0.1205 | -3.504 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaHfO3.
Applications
Where Barium hafnate is used.
Frequently Asked Questions
Common questions about Barium hafnate, answered from cross-validated data.
What is BaHfO3?
Barium hafnate is a stable, insulating perovskite oxide valued for its potential in high-temperature and dielectric applications.
What is BaHfO3 used for?
What is the band gap of BaHfO3?
Is BaHfO3 a metal, semiconductor, or insulator?
Is BaHfO3 thermodynamically stable?
What is the crystal structure of BaHfO3?
How many polymorphs of BaHfO3 are known?
How is BaHfO3 synthesized?
What elements does BaHfO3 contain?
Where does the data for BaHfO3 come from?
How It Compares
As a stable oxide within the broader family of perovskite-structured materials, barium hafnate is recognized for its high thermal stability and insulating nature, which distinguish it from more conductive or less chemically resilient perovskite variants.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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