Ba6HfO8
Ba6HfO8 is a metastable semiconducting ternary oxide used primarily in fundamental materials science research.
About Ba6HfO8
Ba6HfO8 is a complex oxide featuring barium, hafnium, and oxygen. As a semiconducting material, it represents a specialized composition within the broader landscape of ternary oxides, characterized by a metastable nature that suggests intricate synthesis pathways are required to stabilize its structure. Its presence in multiple structural databases highlights its significance as a subject of ongoing crystallographic investigation. The compound is primarily utilized in fundamental materials science research, where its unique electronic properties and structural configuration are studied to better understand the behavior of hafnium-based oxides. By exploring its metastable phases, researchers aim to uncover potential applications in specialized electronic or dielectric environments where such complex oxide architectures might offer distinct functional advantages.
Key Properties
Cross-validated computational properties for Ba6HfO8, 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 Ba6HfO8. 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 Ba6HfO8, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 2.43 | 0.0637 | -7.163 | 5.82 |
| Fm-3m (No. 225) | cubic | 2.36 | 0.1069 | -2.965 | — |
| Fm-3m (No. 225) | cubic | — | — | — | 5.82 |
| Fm-3m (No. 225) | cubic | — | — | — | 6.03 |
| Fm-3m (No. 225) | cubic | — | — | — | 6.18 |
Applications
Where Ba6HfO8 is used.
Frequently Asked Questions
Common questions about Ba6HfO8, answered from cross-validated data.
What is Ba6HfO8?
Ba6HfO8 is a metastable semiconducting ternary oxide used primarily in fundamental materials science research.
What is Ba6HfO8 used for?
What is the band gap of Ba6HfO8?
Is Ba6HfO8 a metal, semiconductor, or insulator?
Is Ba6HfO8 thermodynamically stable?
What is the crystal structure of Ba6HfO8?
What is the density of Ba6HfO8?
How many polymorphs of Ba6HfO8 are known?
What elements does Ba6HfO8 contain?
Where does the data for Ba6HfO8 come from?
How It Compares
As a unique complex oxide, Ba6HfO8 occupies a specialized niche in materials science. Unlike more common, highly stable binary oxides, this compound's metastable nature makes it a compelling subject for researchers investigating phase transitions and structural diversity in complex oxide systems.
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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