CaWN3
CaWN3 is a metastable semiconducting ternary nitride compound used in materials science research.
About CaWN3
CaWN3 is a ternary nitride compound that exhibits semiconducting electronic properties. As a metastable material, it represents a unique phase in the landscape of metal nitrides, offering researchers a distinct structural configuration for investigating electronic behavior in non-oxide ceramics. Its existence across multiple databases underscores its significance in the exploration of complex nitrogen-based frameworks. The compound is primarily of interest in fundamental materials science, where its specific electronic character is studied to understand the interplay between calcium, tungsten, and nitrogen within a crystalline lattice. Its metastable nature suggests that synthesis conditions are critical for stabilizing the material, making it a subject of interest for those developing novel inorganic semiconductors.
Key Properties
Cross-validated computational properties for CaWN3, 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 CaWN3. 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 CaWN3, 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. |
|---|---|---|---|---|---|
| — | — | 1.65 | 0.0000 | -0.796 | — |
| C2/m (No. 12) | monoclinic | 0.56 | 0.0000 | -0.897 | — |
| C2/m (No. 12) | monoclinic | 0.56 | 0.0913 | -17.964 | 6.05 |
| — | — | 0.00 | 0.1719 | -0.624 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 6.02 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.21 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.94 |
Applications
Where CaWN3 is used.
Frequently Asked Questions
Common questions about CaWN3, answered from cross-validated data.
What is CaWN3?
CaWN3 is a metastable semiconducting ternary nitride compound used in materials science research.
What is CaWN3 used for?
What is the band gap of CaWN3?
Is CaWN3 a metal, semiconductor, or insulator?
Is CaWN3 thermodynamically stable?
What is the crystal structure of CaWN3?
How many polymorphs of CaWN3 are known?
What elements does CaWN3 contain?
Where does the data for CaWN3 come from?
How It Compares
As a specialized ternary nitride, CaWN3 occupies a niche position within the broader category of metal nitrides, serving as a distinct example of how transition metals like tungsten can be integrated with alkaline earth metals to form semiconducting structures.
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.
Analyze CaWN3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →