Ba2Hf7O16
Ba2Hf7O16 is a metastable, wide-band-gap insulating oxide used in advanced materials research.
About Ba2Hf7O16
Ba2Hf7O16 is a complex oxide composed of barium, hafnium, and oxygen. As a wide-band-gap insulator, it exhibits electronic properties characteristic of highly stable dielectric materials, despite its own metastable nature. Its unique structural arrangement makes it a subject of interest for fundamental materials research.
Because of its insulating nature, this compound is investigated for its potential utility in electronic components where high-performance dielectric behavior is required. Its structural complexity, evidenced by multiple reported configurations, suggests a versatile framework for exploring oxide-based materials science.
Key Properties
Cross-validated computational properties for Ba2Hf7O16, 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 Ba2Hf7O16. 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 Ba2Hf7O16, 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-3 (No. 148) | trigonal | 4.04 | 0.0447 | -9.990 | 9.03 |
| R-3 (No. 148) | trigonal | 4.15 | 0.0566 | -3.695 | — |
| R-3 (No. 148) | trigonal | — | — | — | 9.59 |
| R-3 (No. 148) | trigonal | — | — | — | 9.03 |
| R-3 (No. 148) | trigonal | — | — | — | 9.24 |
Applications
Where Ba2Hf7O16 is used.
Frequently Asked Questions
Common questions about Ba2Hf7O16, answered from cross-validated data.
What is Ba2Hf7O16?
Ba2Hf7O16 is a metastable, wide-band-gap insulating oxide used in advanced materials research.
What is Ba2Hf7O16 used for?
What is the band gap of Ba2Hf7O16?
Is Ba2Hf7O16 a metal, semiconductor, or insulator?
Is Ba2Hf7O16 thermodynamically stable?
What is the crystal structure of Ba2Hf7O16?
What is the density of Ba2Hf7O16?
How many polymorphs of Ba2Hf7O16 are known?
What elements does Ba2Hf7O16 contain?
Where does the data for Ba2Hf7O16 come from?
How It Compares
As a member of the barium-hafnium-oxygen system, Ba2Hf7O16 represents a specialized structural phase. While it lacks direct siblings in this specific dataset, it serves as a critical point of comparison for understanding the phase stability and insulating characteristics of complex hafnates.
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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