Sr2HfO4
Sr2HfO4 is a stable, wide-band-gap insulating oxide composed of strontium, hafnium, and oxygen.
About Sr2HfO4
Sr2HfO4 is a complex oxide composed of strontium, hafnium, and oxygen. It functions as a wide-band-gap insulator, a characteristic that makes it highly relevant for applications requiring robust electrical resistance and thermal stability.
The material is considered near-hull stable, suggesting it is a viable candidate for experimental synthesis and practical implementation. Its structural versatility is evidenced by the multiple reported configurations found across various material databases, highlighting its potential utility in specialized technological sectors.
Key Properties
Cross-validated computational properties for Sr2HfO4, 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 Sr2HfO4. 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 Sr2HfO4, 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. |
|---|---|---|---|---|---|
| P42/ncm (No. 138) | tetragonal | 3.87 | 0.0064 | -8.329 | 6.55 |
| — | — | 4.07 | 0.0099 | -3.441 | — |
| I41/acd (No. 142) | tetragonal | 3.95 | 0.0135 | -8.322 | 6.57 |
| P42/ncm (No. 138) | tetragonal | 3.91 | 0.0168 | -3.470 | — |
| I4/mmm (No. 139) | tetragonal | 3.69 | 0.0186 | -8.317 | 6.54 |
| I41/acd (No. 142) | tetragonal | 4.35 | 0.0215 | -3.465 | — |
| — | — | 3.96 | 0.0233 | -3.428 | — |
| I4/mmm (No. 139) | tetragonal | 3.77 | 0.0290 | -3.458 | — |
| Pbam (No. 55) | orthorhombic | 3.46 | 0.0464 | -8.289 | 6.55 |
| Pbam (No. 55) | orthorhombic | 3.53 | 0.0542 | -3.433 | — |
| — | — | 3.94 | 0.1578 | -3.293 | — |
| I4/mmm (No. 139) | tetragonal | — | — | — | 6.54 |
Applications
Where Sr2HfO4 is used.
Frequently Asked Questions
Common questions about Sr2HfO4, answered from cross-validated data.
What is Sr2HfO4?
Sr2HfO4 is a stable, wide-band-gap insulating oxide composed of strontium, hafnium, and oxygen.
What is Sr2HfO4 used for?
What is the band gap of Sr2HfO4?
Is Sr2HfO4 a metal, semiconductor, or insulator?
Is Sr2HfO4 thermodynamically stable?
What is the crystal structure of Sr2HfO4?
What is the density of Sr2HfO4?
How many polymorphs of Sr2HfO4 are known?
What elements does Sr2HfO4 contain?
Where does the data for Sr2HfO4 come from?
How It Compares
As a standalone oxide in this structural context, Sr2HfO4 serves as a foundational example of how hafnium-based compounds can be tuned for insulating properties. Its near-hull stability positions it as a reliable target for researchers looking to develop new dielectric materials with predictable electronic behavior.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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