CaMoN3
CaMoN3 is a stable, semiconducting ternary nitride material characterized by a well-defined structural profile.
About CaMoN3
CaMoN3 is a semiconducting ternary nitride that occupies a stable position on the convex hull, indicating significant structural integrity. Its unique combination of calcium, molybdenum, and nitrogen elements suggests a complex electronic landscape suitable for specialized material research.
As a data-rich compound with numerous reported structures, it serves as a foundational subject for understanding nitride chemistry. Its stability and semiconducting nature make it a compelling candidate for investigation in fields requiring robust, non-oxide inorganic materials.
Key Properties
Cross-validated computational properties for CaMoN3, aggregated across 6 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 CaMoN3. 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 CaMoN3, 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. |
|---|---|---|---|---|---|
| — | — | 1.08 | 0.0000 | -0.710 | — |
| C2/m (No. 12) | monoclinic | 1.02 | 0.0000 | -0.788 | — |
| C2/m (No. 12) | monoclinic | 0.87 | 0.0000 | -8.365 | 4.22 |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0268 | -8.339 | 3.75 |
| Pmm2 (No. 25) | orthorhombic | 0.00 | 0.0447 | -0.743 | — |
| Pmm2 (No. 25) | orthorhombic | 0.00 | 0.0469 | -8.319 | 4.40 |
| — | — | 0.00 | 0.2677 | -0.442 | — |
| P2/m (No. 10) | monoclinic | — | — | — | 3.75 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.52 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.18 |
| P2/m (No. 10) | monoclinic | — | — | — | 3.80 |
| P2/m (No. 10) | monoclinic | — | — | — | 3.90 |
Applications
Where CaMoN3 is used.
Frequently Asked Questions
Common questions about CaMoN3, answered from cross-validated data.
What is CaMoN3?
CaMoN3 is a stable, semiconducting ternary nitride material characterized by a well-defined structural profile.
What is CaMoN3 used for?
What is the band gap of CaMoN3?
Is CaMoN3 a metal, semiconductor, or insulator?
Is CaMoN3 thermodynamically stable?
What is the crystal structure of CaMoN3?
How many polymorphs of CaMoN3 are known?
What elements does CaMoN3 contain?
Where does the data for CaMoN3 come from?
How It Compares
As a distinct ternary nitride, CaMoN3 represents a specialized class of materials that bridge the gap between simple binary nitrides and more complex multinary systems. Its thermodynamic stability distinguishes it as a reliable candidate for experimental synthesis compared to more metastable phases often encountered in this chemical space.
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.
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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