CaMg2N2
CaMg2N2 is a stable, semiconducting ternary nitride composed of calcium, magnesium, and nitrogen.
About CaMg2N2
CaMg2N2 is a ternary nitride compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of calcium, magnesium, and nitrogen atoms. Its stability and electronic properties make it a subject of interest for researchers investigating new functional materials.
Because it exists in a stable state, this compound serves as a reliable candidate for solid-state chemistry studies. Its unique composition allows for exploration into how alkaline earth metal nitrides can be tuned for specific electronic applications, bridging the gap between simple binary nitrides and more complex multi-element systems.
Key Properties
Cross-validated computational properties for CaMg2N2, 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 CaMg2N2. 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 CaMg2N2, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 2.49 | 0.0000 | -1.042 | — |
| — | — | 2.29 | 0.0000 | -0.907 | — |
| P-3m1 (No. 164) | trigonal | 1.99 | 0.0000 | -7.724 | 2.95 |
| P-3m1 (No. 164) | trigonal | — | — | — | 2.89 |
| P-3m1 (No. 164) | trigonal | — | — | — | 2.95 |
| P-3m1 (No. 164) | trigonal | — | — | — | 2.99 |
Applications
Where CaMg2N2 is used.
Frequently Asked Questions
Common questions about CaMg2N2, answered from cross-validated data.
What is CaMg2N2?
CaMg2N2 is a stable, semiconducting ternary nitride composed of calcium, magnesium, and nitrogen.
What is CaMg2N2 used for?
What is the band gap of CaMg2N2?
Is CaMg2N2 a metal, semiconductor, or insulator?
Is CaMg2N2 thermodynamically stable?
What is the crystal structure of CaMg2N2?
How many polymorphs of CaMg2N2 are known?
What elements does CaMg2N2 contain?
Where does the data for CaMg2N2 come from?
How It Compares
As a ternary nitride, CaMg2N2 occupies a distinct niche in materials science, offering a stable framework that is less common than simple binary nitrides. It serves as a foundational example of how combining different alkaline earth metals with nitrogen can result in a thermodynamically favored semiconducting material.
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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