Ba4HfO6
Ba4HfO6 is a metastable, insulating oxide compound containing barium, hafnium, and oxygen.
About Ba4HfO6
Ba4HfO6 is a complex oxide composed of barium, hafnium, and oxygen. As a wide-band-gap insulator, it exhibits electronic characteristics typical of stable dielectric materials, though it exists in a metastable state that makes its synthesis and characterization a subject of significant scientific interest.
Because it is categorized as a metastable phase, this compound offers unique opportunities for researchers studying phase transitions and structural evolution in oxide systems. Its existence across multiple databases highlights its importance in the broader landscape of hafnium-based ceramics and advanced inorganic materials.
Key Properties
Cross-validated computational properties for Ba4HfO6, 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 Ba4HfO6. 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 Ba4HfO6, 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. |
|---|---|---|---|---|---|
| R-3c (No. 167) | trigonal | 3.06 | 0.0632 | -7.516 | 6.55 |
| R-3c (No. 167) | trigonal | 3.08 | 0.0799 | -3.100 | — |
| R-3c (No. 167) | trigonal | — | — | — | 6.77 |
| R-3c (No. 167) | trigonal | — | — | — | 6.55 |
| R-3c (No. 167) | trigonal | — | — | — | 6.99 |
Applications
Where Ba4HfO6 is used.
Frequently Asked Questions
Common questions about Ba4HfO6, answered from cross-validated data.
What is Ba4HfO6?
Ba4HfO6 is a metastable, insulating oxide compound containing barium, hafnium, and oxygen.
What is Ba4HfO6 used for?
What is the band gap of Ba4HfO6?
Is Ba4HfO6 a metal, semiconductor, or insulator?
Is Ba4HfO6 thermodynamically stable?
What is the crystal structure of Ba4HfO6?
What is the density of Ba4HfO6?
How many polymorphs of Ba4HfO6 are known?
What elements does Ba4HfO6 contain?
Where does the data for Ba4HfO6 come from?
How It Compares
As a specialized oxide phase, Ba4HfO6 represents a distinct structural arrangement within the family of barium hafnates. While it lacks direct structural siblings in this specific dataset, it serves as a critical reference point for understanding the stability limits of high-barium-content hafnium oxides.
Data sources & attribution
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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