BaCa3O4
BaCa3O4 is a semiconducting barium-calcium oxide that exists in a metastable state and is primarily of interest for fundamental materials research.
About BaCa3O4
BaCa3O4 is an oxide compound composed of barium, calcium, and oxygen. As a semiconducting material, it represents a complex arrangement of alkaline earth metals that has been documented across multiple structural databases. Its electronic character suggests potential utility in specialized electronic or optoelectronic applications where specific band structures are required. Given its position above the thermodynamic hull, this compound is considered metastable under standard conditions. This status highlights the importance of precise synthesis techniques to stabilize its structure for experimental investigation and potential integration into functional devices.
Key Properties
Cross-validated computational properties for BaCa3O4, 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 BaCa3O4. 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 BaCa3O4, 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. |
|---|---|---|---|---|---|
| — | — | 2.41 | 0.1193 | -2.949 | — |
| Pm-3m (No. 221) | cubic | 2.34 | 0.1814 | -6.470 | 4.01 |
| — | — | 2.33 | 0.1872 | -2.881 | — |
| — | — | 2.32 | 0.1878 | -2.881 | — |
| Pm-3m (No. 221) | cubic | 2.30 | 0.2065 | -2.942 | — |
| Pm-3m (No. 221) | cubic | — | — | — | 4.14 |
| Pm-3m (No. 221) | cubic | — | — | — | 4.01 |
| Pm-3m (No. 221) | cubic | — | — | — | 4.20 |
Applications
Where BaCa3O4 is used.
Frequently Asked Questions
Common questions about BaCa3O4, answered from cross-validated data.
What is BaCa3O4?
BaCa3O4 is a semiconducting barium-calcium oxide that exists in a metastable state and is primarily of interest for fundamental materials research.
What is BaCa3O4 used for?
What is the band gap of BaCa3O4?
Is BaCa3O4 a metal, semiconductor, or insulator?
Is BaCa3O4 thermodynamically stable?
What is the crystal structure of BaCa3O4?
What is the density of BaCa3O4?
How many polymorphs of BaCa3O4 are known?
What elements does BaCa3O4 contain?
Where does the data for BaCa3O4 come from?
How It Compares
As a unique oxide phase within the barium-calcium-oxygen system, BaCa3O4 serves as a niche subject for structural study. While it lacks direct siblings in this specific dataset, it functions as an important example of how complex alkaline earth oxides can exhibit semiconducting behavior despite being thermodynamically challenging to synthesize.
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.
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