Sr3CaO4
Sr3CaO4 is a metastable, wide-band-gap insulating oxide composed of strontium, calcium, and oxygen.
About Sr3CaO4
Sr3CaO4 is an insulating oxide characterized by a wide electronic band gap. As a complex alkaline earth compound, it represents a niche structural arrangement within the broader family of calcium-strontium oxides, reflecting the intricate interplay between its constituent cations and oxygen coordination. Being classified as metastable, this material presents unique challenges and opportunities for synthesis and phase control in solid-state chemistry. Its existence across multiple structural databases highlights its significance as a subject of ongoing theoretical and experimental investigation into the stability of complex oxide lattices. While its practical utility is still being defined, its electronic profile suggests potential applications in dielectric or optical research where wide-gap insulators are required.
Key Properties
Cross-validated computational properties for Sr3CaO4, 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 Sr3CaO4. 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 Sr3CaO4, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 3.29 | 0.0338 | -6.459 | 4.52 |
| — | — | 3.53 | 0.0352 | -2.973 | — |
| — | — | 3.39 | 0.0360 | -2.972 | — |
| Pm-3m (No. 221) | cubic | 3.32 | 0.0368 | -3.051 | — |
| Pm-3m (No. 221) | cubic | — | — | — | 4.66 |
| Pm-3m (No. 221) | cubic | — | — | — | 4.62 |
| Pm-3m (No. 221) | cubic | — | — | — | 4.52 |
Frequently Asked Questions
Common questions about Sr3CaO4, answered from cross-validated data.
What is Sr3CaO4?
Sr3CaO4 is a metastable, wide-band-gap insulating oxide composed of strontium, calcium, and oxygen.
What is the band gap of Sr3CaO4?
Is Sr3CaO4 a metal, semiconductor, or insulator?
Is Sr3CaO4 thermodynamically stable?
What is the crystal structure of Sr3CaO4?
What is the density of Sr3CaO4?
How many polymorphs of Sr3CaO4 are known?
What elements does Sr3CaO4 contain?
Where does the data for Sr3CaO4 come from?
How It Compares
As a member of the alkaline earth oxide family, Sr3CaO4 occupies a specialized position due to its metastable nature and specific stoichiometry. Unlike more common, highly stable binary oxides, this compound serves as a critical case study for understanding how complex cation ordering influences the thermodynamic landscape of multi-element 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)
- 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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