CaN
CaN is a metallic, thermodynamically unstable inorganic compound known for its extensive variety of theoretically predicted structural arrangements.
About CaN
CaN is a metallic inorganic compound that has garnered significant interest in computational materials science due to the vast array of structural configurations documented across multiple databases. Its metallic nature suggests interesting electronic properties that distinguish it from typical insulating nitrides.
Because this material sits above the thermodynamic hull, it is considered inherently unstable under standard conditions. This makes it a challenging subject for experimental synthesis, yet its structural diversity provides a rich landscape for theoretical investigations into high-pressure phases and metastable bonding environments.
Key Properties
Cross-validated computational properties for CaN, 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 CaN. 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 CaN, 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 | 0.3304 | -0.476 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.3508 | -0.559 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.3982 | -8.525 | 2.85 |
| — | — | 0.00 | 0.4356 | -0.370 | — |
| — | — | 0.00 | 0.4357 | -0.370 | — |
| — | — | 0.00 | 0.5703 | -0.236 | — |
| — | — | 0.00 | 0.5945 | -0.211 | — |
| — | — | 0.00 | 0.6276 | -0.178 | — |
| — | — | 0.00 | 0.7776 | -0.028 | — |
| — | — | 0.00 | 0.7850 | -0.021 | — |
| — | — | 0.00 | 0.8030 | -0.003 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 1.0630 | 0.153 | — |
Applications
Where CaN is used.
Frequently Asked Questions
Common questions about CaN, answered from cross-validated data.
What is CaN?
CaN is a metallic, thermodynamically unstable inorganic compound known for its extensive variety of theoretically predicted structural arrangements.
What is CaN used for?
What is the band gap of CaN?
Is CaN a metal, semiconductor, or insulator?
Is CaN thermodynamically stable?
What is the crystal structure of CaN?
How many polymorphs of CaN are known?
What elements does CaN contain?
Where does the data for CaN come from?
How It Compares
As a unique metallic compound with no direct structural siblings in this specific dataset, CaN serves as an outlier that highlights the complexity of calcium-nitrogen bonding. Its existence primarily within theoretical structural databases underscores its role as a model system for exploring non-equilibrium phases in binary metal-nitrogen systems.
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.
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