CaGaN
CaGaN is a thermodynamically stable ternary nitride semiconductor composed of calcium, gallium, and nitrogen.
About CaGaN
CaGaN is a thermodynamically stable nitride semiconductor that sits firmly on the convex hull, indicating significant structural integrity. As a member of the nitride semiconductor class, it represents a specialized composition of calcium, gallium, and nitrogen that offers unique electronic characteristics for materials research.
This compound is of interest to researchers investigating the tunability of nitride-based systems. Its existence as a well-defined phase makes it a valuable subject for studying the interplay between alkaline earth metals and group thirteen nitrides in solid-state chemistry.
Key Properties
Cross-validated computational properties for CaGaN, aggregated across 5 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 CaGaN. 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 CaGaN, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -0.803 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0000 | -0.906 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0000 | -10.072 | 4.29 |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0148 | -0.891 | — |
| Pm (No. 6) | monoclinic | 0.71 | 0.6797 | -0.226 | — |
| P4mm (No. 99) | tetragonal | 0.63 | 1.4647 | 0.559 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 1.6168 | 0.711 | — |
| P4/nmm (No. 129) | tetragonal | — | — | — | 4.21 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 4.26 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 4.31 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 4.27 |
Applications
Where CaGaN is used.
Frequently Asked Questions
Common questions about CaGaN, answered from cross-validated data.
What is CaGaN?
CaGaN is a thermodynamically stable ternary nitride semiconductor composed of calcium, gallium, and nitrogen.
What is CaGaN used for?
What is the band gap of CaGaN?
Is CaGaN a metal, semiconductor, or insulator?
Is CaGaN thermodynamically stable?
What is the crystal structure of CaGaN?
How many polymorphs of CaGaN are known?
What elements does CaGaN contain?
Where does the data for CaGaN come from?
How It Compares
Within the nitride semiconductors class.
Unlike the widely utilized binary nitrides such as GaN or AlN, which are foundational to modern optoelectronics, CaGaN represents a more complex ternary phase. While GaN is a cornerstone of high-frequency power electronics and lighting, CaGaN serves as a distinct structural variant that expands the chemical space of the nitride family beyond simple binary systems.
Related Compounds
Other Nitride Semiconductors in the database.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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