CaCrN2
CaCrN2 is a metastable, semimetallic ternary nitride compound consisting of calcium, chromium, and nitrogen.
About CaCrN2
CaCrN2 is a ternary nitride compound composed of calcium, chromium, and nitrogen. As a near-zero-gap semimetallic material, it exhibits electronic behavior that bridges the gap between traditional semiconductors and metallic conductors, making it a subject of interest for fundamental condensed matter research. The compound is characterized as metastable, which presents unique challenges and opportunities for synthesis and structural characterization. With multiple reported structures across various databases, it represents a complex system that continues to be investigated for its potential in advanced materials applications.
Key Properties
Cross-validated computational properties for CaCrN2, 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 CaCrN2. 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 CaCrN2, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0000 | -0.971 | — |
| — | — | 0.00 | 0.0000 | -0.824 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0691 | -11.081 | 3.98 |
| Pbca (No. 61) | orthorhombic | 0.01 | 0.1026 | -11.048 | 3.69 |
| Cm (No. 8) | monoclinic | — | — | — | 3.43 |
| P3m1 (No. 156) | trigonal | — | — | — | 3.91 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 4.00 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 3.98 |
| P3m1 (No. 156) | trigonal | — | — | — | 3.97 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 4.03 |
Applications
Where CaCrN2 is used.
Frequently Asked Questions
Common questions about CaCrN2, answered from cross-validated data.
What is CaCrN2?
CaCrN2 is a metastable, semimetallic ternary nitride compound consisting of calcium, chromium, and nitrogen.
What is CaCrN2 used for?
What is the band gap of CaCrN2?
Is CaCrN2 a metal, semiconductor, or insulator?
Is CaCrN2 thermodynamically stable?
What is the crystal structure of CaCrN2?
How many polymorphs of CaCrN2 are known?
What elements does CaCrN2 contain?
Where does the data for CaCrN2 come from?
How It Compares
As a ternary nitride, CaCrN2 occupies a specialized niche within the broader landscape of nitrogen-based compounds. While many nitrides are known for being wide-gap insulators or semiconductors, this compound is notable for its semimetallic nature, distinguishing it from more conventional, stable insulating nitrides that are typically employed in structural or optoelectronic roles.
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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