SrCaO2
SrCaO2 is a metastable, insulating ternary oxide composed of strontium, calcium, and oxygen.
About SrCaO2
SrCaO2 is a complex oxide composed of strontium, calcium, and oxygen. As a metastable phase, it represents a unique structural arrangement within the alkaline earth oxide family, characterized by its wide-band-gap electronic nature.
This material is primarily of interest to researchers investigating structural diversity in ternary oxides. Its insulating properties and specific atomic configuration make it a valuable case study for understanding phase stability in multi-component oxide systems.
Key Properties
Cross-validated computational properties for SrCaO2, 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 SrCaO2. 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 SrCaO2, 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. |
|---|---|---|---|---|---|
| P4/mmm (No. 123) | tetragonal | 3.32 | 0.0482 | -3.101 | — |
| P4/mmm (No. 123) | tetragonal | 3.33 | 0.0489 | -6.540 | 4.14 |
| — | — | 3.47 | 0.0522 | -3.019 | — |
| — | — | 3.46 | 0.0522 | -3.019 | — |
| — | — | 3.46 | 0.0522 | -3.019 | — |
| — | — | 3.35 | 0.0523 | -3.018 | — |
| P4/mmm (No. 123) | tetragonal | 3.34 | 0.0538 | -3.096 | — |
| P4/mmm (No. 123) | tetragonal | — | — | — | 4.23 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 4.14 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 4.27 |
Applications
Where SrCaO2 is used.
Frequently Asked Questions
Common questions about SrCaO2, answered from cross-validated data.
What is SrCaO2?
SrCaO2 is a metastable, insulating ternary oxide composed of strontium, calcium, and oxygen.
What is SrCaO2 used for?
What is the band gap of SrCaO2?
Is SrCaO2 a metal, semiconductor, or insulator?
Is SrCaO2 thermodynamically stable?
What is the crystal structure of SrCaO2?
How many polymorphs of SrCaO2 are known?
What elements does SrCaO2 contain?
Where does the data for SrCaO2 come from?
How It Compares
As a metastable ternary oxide, SrCaO2 occupies a specialized niche in materials research, serving as a model for exploring structural configurations that do not readily form under standard conditions.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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