SrCa3O4
SrCa3O4 is a metastable, wide-gap insulating ternary oxide containing strontium, calcium, and oxygen.
About SrCa3O4
SrCa3O4 is a complex oxide composed of strontium, calcium, and oxygen. As a wide-gap insulating material, it exhibits electronic properties typical of stable dielectric oxides, though it exists in a metastable state under ambient conditions.
Its structural diversity is highlighted by multiple reported configurations across various databases. This complexity makes it a subject of interest for fundamental studies into phase stability and the synthesis of alkaline earth metal oxides.
Key Properties
Cross-validated computational properties for SrCa3O4, 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 SrCa3O4. 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 SrCa3O4, 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 | 3.37 | 0.0402 | -6.646 | 3.73 |
| — | — | 3.46 | 0.0431 | -3.090 | — |
| — | — | 3.46 | 0.0431 | -3.090 | — |
| Pm-3m (No. 221) | cubic | 3.38 | 0.0440 | -3.167 | — |
| Pm-3m (No. 221) | cubic | — | — | — | 3.73 |
| Pm-3m (No. 221) | cubic | — | — | — | 3.84 |
| Pm-3m (No. 221) | cubic | — | — | — | 3.81 |
Applications
Where SrCa3O4 is used.
Frequently Asked Questions
Common questions about SrCa3O4, answered from cross-validated data.
What is SrCa3O4?
SrCa3O4 is a metastable, wide-gap insulating ternary oxide containing strontium, calcium, and oxygen.
What is SrCa3O4 used for?
What is the band gap of SrCa3O4?
Is SrCa3O4 a metal, semiconductor, or insulator?
Is SrCa3O4 thermodynamically stable?
What is the crystal structure of SrCa3O4?
What is the density of SrCa3O4?
How many polymorphs of SrCa3O4 are known?
What elements does SrCa3O4 contain?
Where does the data for SrCa3O4 come from?
How It Compares
As a unique member of the alkaline earth oxide family, SrCa3O4 represents a specialized composition where strontium and calcium cations occupy distinct sites within the oxygen framework. Unlike simpler binary oxides, this ternary compound offers a distinct structural landscape that challenges conventional thermodynamic stability models.
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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