Ba2HfO4
Ba2HfO4 is a thermodynamically stable, insulating oxide material composed of barium, hafnium, and oxygen.
About Ba2HfO4
Ba2HfO4 is a complex oxide composed of barium, hafnium, and oxygen. As a thermodynamically stable phase located on the convex hull, it demonstrates significant structural integrity and resistance to decomposition under standard conditions.
This material functions as a wide-band-gap insulator, making it an intriguing candidate for electronic and optical applications where high-performance dielectric properties are required. Its stability and electronic character position it as a reliable subject for ongoing materials research.
Key Properties
Cross-validated computational properties for Ba2HfO4, aggregated across 4 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 Ba2HfO4. 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 Ba2HfO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.65 | 0.0000 | -3.381 | — |
| I4/mmm (No. 139) | tetragonal | 3.48 | 0.0000 | -3.412 | — |
| I4/mmm (No. 139) | tetragonal | 3.44 | 0.0000 | -8.335 | 7.32 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 7.17 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 7.61 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 7.38 |
Applications
Where Ba2HfO4 is used.
Frequently Asked Questions
Common questions about Ba2HfO4, answered from cross-validated data.
What is Ba2HfO4?
Ba2HfO4 is a thermodynamically stable, insulating oxide material composed of barium, hafnium, and oxygen.
What is Ba2HfO4 used for?
What is the band gap of Ba2HfO4?
Is Ba2HfO4 a metal, semiconductor, or insulator?
Is Ba2HfO4 thermodynamically stable?
What is the crystal structure of Ba2HfO4?
How many polymorphs of Ba2HfO4 are known?
What elements does Ba2HfO4 contain?
Where does the data for Ba2HfO4 come from?
How It Compares
As a stable oxide in the barium-hafnium-oxygen system, Ba2HfO4 serves as a foundational reference point for exploring high-k dielectric materials. While it lacks direct structural siblings in this specific dataset, its position on the convex hull distinguishes it as a highly favorable phase for synthesis and characterization compared to metastable alternatives.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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