BaCaO2
BaCaO2 is a metastable, semiconducting ternary oxide consisting of barium, calcium, and oxygen.
About BaCaO2
BaCaO2 is a ternary oxide composed of barium, calcium, and oxygen. As a semiconducting material, it represents a complex arrangement of alkaline earth metals that has been the subject of significant structural investigation across multiple databases. Its electronic nature makes it a point of interest for researchers studying the fundamental properties of mixed-cation oxides. Because it is classified as a metastable phase, the synthesis and stabilization of BaCaO2 require precise control over processing conditions. This metastability often dictates its potential utility in specialized thin-film applications or as a precursor in the development of more complex ceramic systems.
Key Properties
Cross-validated computational properties for BaCaO2, aggregated across 4 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 BaCaO2. 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 BaCaO2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.82 | 0.0541 | -6.466 | 4.76 |
| — | — | 2.20 | 0.1046 | -2.837 | — |
| — | — | 2.20 | 0.1047 | -2.837 | — |
| — | — | 2.70 | 0.1640 | -2.777 | — |
| — | — | 2.75 | 0.1675 | -2.774 | — |
| P4/mmm (No. 123) | tetragonal | 2.14 | 0.1995 | -6.320 | 4.63 |
| — | — | 2.11 | 0.2056 | -2.736 | — |
| — | — | 2.13 | 0.2056 | -2.736 | — |
| — | — | 2.11 | 0.2082 | -2.733 | — |
| P4/mmm (No. 123) | tetragonal | 2.14 | 0.2335 | -2.790 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.98 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 4.63 |
Applications
Where BaCaO2 is used.
Frequently Asked Questions
Common questions about BaCaO2, answered from cross-validated data.
What is BaCaO2?
BaCaO2 is a metastable, semiconducting ternary oxide consisting of barium, calcium, and oxygen.
What is BaCaO2 used for?
What is the band gap of BaCaO2?
Is BaCaO2 a metal, semiconductor, or insulator?
Is BaCaO2 thermodynamically stable?
What is the crystal structure of BaCaO2?
What is the density of BaCaO2?
How many polymorphs of BaCaO2 are known?
What elements does BaCaO2 contain?
Where does the data for BaCaO2 come from?
How It Compares
As a unique ternary oxide, BaCaO2 occupies a distinct niche in materials science where its metastability and semiconducting behavior define its research utility. Unlike more common, highly stable binary oxides, this compound serves as a critical case study for understanding the structural diversity and phase stability of alkaline earth metal combinations.
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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