HfTiO4
HfTiO4 is a metastable semiconducting oxide containing hafnium and titanium used in research for electronic and dielectric applications.
About HfTiO4
HfTiO4 is a ternary oxide composed of hafnium, titanium, and oxygen. As a semiconducting material, it represents an interesting subject for research into dielectric and electronic thin-film technologies where precise control over stoichiometry and phase stability is required. Because it exists in a metastable state, its synthesis often requires careful processing to stabilize the desired crystalline form. The existence of multiple reported structures highlights its structural flexibility and the ongoing interest in characterizing its behavior for potential integration into next-generation devices.
Key Properties
Cross-validated computational properties for HfTiO4, 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 HfTiO4. 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 HfTiO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.13 | 0.0276 | -3.517 | — |
| P1 (No. 1) | triclinic | 2.87 | 0.0305 | -3.506 | — |
| P1 (No. 1) | triclinic | 2.83 | 0.0383 | -10.000 | 6.99 |
| P21212 (No. 18) | orthorhombic | 2.60 | 0.0431 | -3.493 | — |
| — | — | 3.23 | 0.0453 | -3.499 | — |
| P21212 (No. 18) | orthorhombic | 2.60 | 0.0512 | -9.987 | 7.02 |
| Pbcn (No. 60) | orthorhombic | — | — | — | 7.12 |
| P1 (No. 1) | triclinic | — | — | — | 8.27 |
| Cm (No. 8) | monoclinic | — | — | — | 8.54 |
| P-1 (No. 2) | triclinic | — | — | — | 6.95 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 6.96 |
| R-3m (No. 166) | trigonal | — | — | — | 8.38 |
Synthesis Routes
Literature-extracted synthesis procedures targeting HfTiO4.
Applications
Where HfTiO4 is used.
Frequently Asked Questions
Common questions about HfTiO4, answered from cross-validated data.
What is HfTiO4?
HfTiO4 is a metastable semiconducting oxide containing hafnium and titanium used in research for electronic and dielectric applications.
What is HfTiO4 used for?
What is the band gap of HfTiO4?
Is HfTiO4 a metal, semiconductor, or insulator?
Is HfTiO4 thermodynamically stable?
What is the crystal structure of HfTiO4?
What is the density of HfTiO4?
How many polymorphs of HfTiO4 are known?
How is HfTiO4 synthesized?
What elements does HfTiO4 contain?
Where does the data for HfTiO4 come from?
How It Compares
As a unique ternary oxide, HfTiO4 occupies a specialized niche in materials science, acting as a bridge between the well-established binary oxides of hafnium and titanium. Unlike more common binary systems, this compound offers a distinct structural profile that allows researchers to tune electronic properties by balancing the chemical contributions of its constituent transition metals.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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