CaGa2
CaGa2 is a thermodynamically stable, semiconducting intermetallic compound composed of calcium and gallium.
About CaGa2
CaGa2 is a thermodynamically stable intermetallic compound that sits directly on the convex hull, indicating significant structural robustness. As a semiconducting material, it offers unique electronic characteristics that distinguish it from purely metallic alloys. The compound has been extensively characterized in material databases, reflecting its high degree of structural complexity and interest within the research community. Its stability makes it a reliable candidate for fundamental studies into calcium-gallium phase behavior and electronic structure. Beyond its theoretical importance, the compound serves as a key subject for understanding how alkaline earth metals and group thirteen elements interact to form stable, semiconducting frameworks.
Key Properties
Cross-validated computational properties for CaGa2, 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 CaGa2. 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 CaGa2, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -0.580 | — |
| — | — | 0.00 | 0.0000 | -0.527 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -10.570 | 4.72 |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.0170 | -10.553 | 4.34 |
| — | — | 0.00 | 0.0356 | -0.491 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.0427 | -0.537 | — |
| — | — | 0.00 | 0.0800 | -0.447 | — |
| — | — | 0.00 | 0.6354 | 0.109 | — |
| P63/mmc (No. 194) | hexagonal | 0.16 | 2.4016 | -8.168 | 0.08 |
| P21/m (No. 11) | monoclinic | — | — | — | 2.40 |
| P6/mmm (No. 191) | hexagonal | — | — | — | 4.36 |
| P21/m (No. 11) | monoclinic | — | — | — | 2.32 |
Applications
Where CaGa2 is used.
Frequently Asked Questions
Common questions about CaGa2, answered from cross-validated data.
What is CaGa2?
CaGa2 is a thermodynamically stable, semiconducting intermetallic compound composed of calcium and gallium.
What is CaGa2 used for?
What is the band gap of CaGa2?
Is CaGa2 a metal, semiconductor, or insulator?
Is CaGa2 thermodynamically stable?
What is the crystal structure of CaGa2?
How many polymorphs of CaGa2 are known?
What elements does CaGa2 contain?
Where does the data for CaGa2 come from?
How It Compares
As a thermodynamically stable semiconducting phase, CaGa2 represents a distinct structural configuration within the broader landscape of calcium-gallium intermetallics, serving as a benchmark for stability in this binary system.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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