SrH4O3
SrH4O3 is a wide-gap insulating strontium compound that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
About SrH4O3
SrH4O3 is a strontium-based compound characterized by its insulating electronic nature. As a wide-gap material, it exhibits distinct dielectric properties that make it a subject of interest for fundamental solid-state research. Its existence as a near-hull phase suggests that it is thermodynamically stable enough to be a viable candidate for experimental synthesis.
With numerous reported structural configurations across multiple databases, this compound represents a significant area of study for those investigating complex strontium-hydrogen-oxygen systems. Its potential for synthesis highlights its importance in expanding the library of accessible inorganic materials.
Key Properties
Cross-validated computational properties for SrH4O3, 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 SrH4O3. 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 SrH4O3, 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. |
|---|---|---|---|---|---|
| Pmc21 (No. 26) | orthorhombic | 4.55 | 0.0000 | -1.602 | — |
| Pmc21 (No. 26) | orthorhombic | 4.54 | 0.0000 | -1.602 | — |
| — | — | 4.75 | 0.0004 | -1.698 | — |
| Pmc21 (No. 26) | orthorhombic | 4.34 | 0.0032 | -5.563 | 3.12 |
| P21 (No. 4) | monoclinic | 4.35 | 0.0056 | -5.561 | 2.95 |
| Pm (No. 6) | monoclinic | 4.53 | 0.0139 | -1.588 | — |
| P1 (No. 1) | triclinic | 4.18 | 0.0365 | -5.530 | 2.98 |
| P1 (No. 1) | triclinic | 4.45 | 0.0520 | -5.514 | 2.75 |
| P1 (No. 1) | triclinic | 4.55 | 0.0651 | -1.537 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.77 |
| Pmc21 (No. 26) | orthorhombic | — | — | — | 2.98 |
| P1 (No. 1) | triclinic | — | — | — | 3.05 |
Applications
Where SrH4O3 is used.
Frequently Asked Questions
Common questions about SrH4O3, answered from cross-validated data.
What is SrH4O3?
SrH4O3 is a wide-gap insulating strontium compound that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
What is SrH4O3 used for?
What is the band gap of SrH4O3?
Is SrH4O3 a metal, semiconductor, or insulator?
Is SrH4O3 thermodynamically stable?
What is the crystal structure of SrH4O3?
How many polymorphs of SrH4O3 are known?
What elements does SrH4O3 contain?
Where does the data for SrH4O3 come from?
How It Compares
As an unclassified material with a high degree of structural diversity, SrH4O3 serves as a unique case study within inorganic chemistry. It occupies a distinct niche where its near-hull stability allows researchers to explore complex bonding environments that are not always accessible in more common, highly stable strontium oxides or hydrides.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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