CaZrN2
CaZrN2 is a thermodynamically stable semiconducting nitride compound composed of calcium, zirconium, and nitrogen.
About CaZrN2
CaZrN2 is a semiconducting ternary nitride that occupies a stable position on the convex hull, indicating significant thermodynamic robustness. Its composition of calcium, zirconium, and nitrogen positions it as a unique candidate for exploring complex nitride chemistry in solid-state systems. The material is characterized by its structural diversity, with multiple reported configurations across databases. This structural flexibility makes it a subject of interest for researchers investigating new semiconducting materials with tunable electronic properties.
Key Properties
Cross-validated computational properties for CaZrN2, aggregated across 3 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 CaZrN2. 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 CaZrN2, 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. |
|---|---|---|---|---|---|
| — | — | 0.61 | 0.0000 | -1.604 | — |
| R-3m (No. 166) | trigonal | 0.56 | 0.0000 | -1.774 | — |
| R-3m (No. 166) | trigonal | 0.39 | 0.0000 | -13.808 | 4.96 |
| — | — | 2.80 | 0.1832 | -1.420 | — |
| R-3m (No. 166) | trigonal | — | — | — | 4.89 |
| R-3m (No. 166) | trigonal | — | — | — | 4.97 |
| R-3m (No. 166) | trigonal | — | — | — | 5.07 |
Applications
Where CaZrN2 is used.
Frequently Asked Questions
Common questions about CaZrN2, answered from cross-validated data.
What is CaZrN2?
CaZrN2 is a thermodynamically stable semiconducting nitride compound composed of calcium, zirconium, and nitrogen.
What is CaZrN2 used for?
What is the band gap of CaZrN2?
Is CaZrN2 a metal, semiconductor, or insulator?
Is CaZrN2 thermodynamically stable?
What is the crystal structure of CaZrN2?
How many polymorphs of CaZrN2 are known?
What elements does CaZrN2 contain?
Where does the data for CaZrN2 come from?
How It Compares
As a distinct ternary nitride, CaZrN2 serves as a foundational example of stable calcium-zirconium-based semiconductors. Without direct structural siblings in this specific class, it stands as a primary reference point for investigating the interplay between alkaline earth metals and transition metal nitrides in electronic applications.
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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