CaN6
CaN6 is a metastable, nitrogen-rich calcium compound characterized by its insulating electronic properties.
About CaN6
CaN6 is a nitrogen-rich calcium compound that exists in a metastable state. As a wide-band-gap insulator, it represents a unique configuration of alkaline earth metal and nitrogen bonding, drawing interest for its potential as a high-energy density material.
Its structural complexity is highlighted by the multiple reported configurations found in research databases. These diverse arrangements reflect the intricate interplay between the calcium cations and the nitrogen-rich anionic framework, which is critical for understanding its stability and potential reactivity.
Key Properties
Cross-validated computational properties for CaN6, 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 CaN6. 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 CaN6, 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. |
|---|---|---|---|---|---|
| — | — | 3.59 | 0.0000 | -0.331 | — |
| Fddd (No. 70) | orthorhombic | 3.42 | 0.0406 | -9.063 | 2.23 |
| C2 (No. 5) | monoclinic | 3.15 | 0.0792 | -9.025 | 2.14 |
| Fddd (No. 70) | orthorhombic | 3.51 | 0.0881 | -0.227 | — |
| Fddd (No. 70) | orthorhombic | — | — | — | 2.22 |
| Fddd (No. 70) | orthorhombic | — | — | — | 2.14 |
| Fddd (No. 70) | orthorhombic | — | — | — | 2.16 |
Applications
Where CaN6 is used.
Frequently Asked Questions
Common questions about CaN6, answered from cross-validated data.
What is CaN6?
CaN6 is a metastable, nitrogen-rich calcium compound characterized by its insulating electronic properties.
What is CaN6 used for?
What is the band gap of CaN6?
Is CaN6 a metal, semiconductor, or insulator?
Is CaN6 thermodynamically stable?
What is the crystal structure of CaN6?
What is the density of CaN6?
How many polymorphs of CaN6 are known?
What elements does CaN6 contain?
Where does the data for CaN6 come from?
How It Compares
As a specialized nitrogen-rich inorganic compound, CaN6 occupies a distinct niche in materials science. Unlike more common stable salts, its metastable nature and insulating electronic character make it a focus for researchers exploring novel high-energy density storage and advanced chemical synthesis pathways.
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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