Ba3CaO4
Ba3CaO4 is a semiconducting ternary oxide of barium and calcium that exhibits metastable characteristics.
About Ba3CaO4
Ba3CaO4 is a complex oxide featuring barium and calcium. As a semiconducting material, it represents a specialized chemical system that has been the subject of multiple structural investigations across various materials databases. Its electronic properties suggest potential for niche functional applications in advanced materials science research. Because it exists above the thermodynamic hull, this compound is considered metastable, which makes it a compelling subject for studies regarding phase stability and synthesis pathways. Understanding its structural formation is critical for researchers investigating the limits of alkaline earth oxide configurations.
Key Properties
Cross-validated computational properties for Ba3CaO4, 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 Ba3CaO4. 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 Ba3CaO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.44 | 0.0962 | -2.718 | — |
| — | — | 1.98 | 0.0989 | -2.715 | — |
| Pm-3m (No. 221) | cubic | 2.11 | 0.1279 | -6.261 | 5.21 |
| — | — | 2.15 | 0.1326 | -2.681 | — |
| Pm-3m (No. 221) | cubic | 2.08 | 0.1614 | -2.738 | — |
| — | — | 0.00 | 1.0499 | -1.764 | — |
| Pm-3m (No. 221) | cubic | — | — | — | 5.52 |
| Pm-3m (No. 221) | cubic | — | — | — | 5.21 |
| Pm-3m (No. 221) | cubic | — | — | — | 5.42 |
Applications
Where Ba3CaO4 is used.
Frequently Asked Questions
Common questions about Ba3CaO4, answered from cross-validated data.
What is Ba3CaO4?
Ba3CaO4 is a semiconducting ternary oxide of barium and calcium that exhibits metastable characteristics.
What is Ba3CaO4 used for?
What is the band gap of Ba3CaO4?
Is Ba3CaO4 a metal, semiconductor, or insulator?
Is Ba3CaO4 thermodynamically stable?
What is the crystal structure of Ba3CaO4?
What is the density of Ba3CaO4?
How many polymorphs of Ba3CaO4 are known?
What elements does Ba3CaO4 contain?
Where does the data for Ba3CaO4 come from?
How It Compares
As a unique oxide composition, Ba3CaO4 serves as an important entry point for studying the interplay between large barium cations and smaller calcium ions in an oxygen-coordinated lattice. While it does not have direct structural siblings in this specific dataset, it functions as a representative example of the complex phase space found in ternary alkaline earth oxides, where structural diversity is driven by the specific stoichiometry of the metal components.
Data sources & attribution
- 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)
- 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.
Analyze Ba3CaO4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →