CaReN3
CaReN3 is a thermodynamically stable, semiconducting ternary nitride compound containing calcium, rhenium, and nitrogen.
About CaReN3
CaReN3 is a distinct ternary nitride compound composed of calcium, rhenium, and nitrogen. It is characterized by a semiconducting electronic nature, positioning it as a material of interest for specialized electronic and optoelectronic research applications. Its thermodynamic stability on the convex hull suggests it is a robust phase under standard conditions, making it a reliable candidate for further experimental investigation.
With multiple reported structures across various databases, this compound represents a well-documented entry in the landscape of complex nitrides. Its unique elemental combination allows for structural configurations that are not commonly found in simpler binary systems, providing a platform for exploring the interplay between transition metals and alkaline earth elements in a nitrogen-rich framework.
Key Properties
Cross-validated computational properties for CaReN3, 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 CaReN3. 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 CaReN3, 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. |
|---|---|---|---|---|---|
| — | — | 1.96 | 0.0000 | -0.630 | — |
| C2/c (No. 15) | monoclinic | 1.95 | 0.0000 | -0.669 | — |
| C2/c (No. 15) | monoclinic | 1.81 | 0.0000 | -8.629 | 5.70 |
| — | — | 0.00 | 0.1812 | -0.449 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 5.56 |
| C2/c (No. 15) | monoclinic | — | — | — | 5.51 |
| C2/c (No. 15) | monoclinic | — | — | — | 5.76 |
Applications
Where CaReN3 is used.
Frequently Asked Questions
Common questions about CaReN3, answered from cross-validated data.
What is CaReN3?
CaReN3 is a thermodynamically stable, semiconducting ternary nitride compound containing calcium, rhenium, and nitrogen.
What is CaReN3 used for?
What is the band gap of CaReN3?
Is CaReN3 a metal, semiconductor, or insulator?
Is CaReN3 thermodynamically stable?
What is the crystal structure of CaReN3?
How many polymorphs of CaReN3 are known?
What elements does CaReN3 contain?
Where does the data for CaReN3 come from?
How It Compares
As a unique ternary nitride, CaReN3 serves as a foundational example of how transition metals like rhenium can be integrated into stable, semiconducting nitrogen-based frameworks. While it stands as a singular entry in this specific class, its thermodynamic stability provides a critical benchmark for comparing future synthetic nitrides that aim to balance electronic performance with structural integrity.
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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