Ca3VN3
Ca3VN3 is a thermodynamically stable semiconducting nitride compound.
About Ca3VN3
Ca3VN3 is a complex ternary nitride that exists as a thermodynamically stable phase on the convex hull. Its electronic character as a semiconductor makes it a subject of interest for researchers investigating new functional materials in the nitride family.
Given its structural diversity across multiple databases, this compound serves as a critical reference point for understanding the bonding and stability of calcium-based nitrogen-rich systems. It represents a stable building block for exploring advanced electronic and optoelectronic material architectures.
Key Properties
Cross-validated computational properties for Ca3VN3, 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 Ca3VN3. 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 Ca3VN3, 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. |
|---|---|---|---|---|---|
| — | — | 0.72 | 0.0000 | -1.153 | — |
| Cmcm (No. 63) | orthorhombic | 0.71 | 0.0000 | -1.285 | — |
| Cmcm (No. 63) | orthorhombic | 0.69 | 0.0000 | -10.209 | 3.17 |
| — | — | 0.62 | 0.0007 | -1.153 | — |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.13 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.16 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.20 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.16 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.15 |
Applications
Where Ca3VN3 is used.
Frequently Asked Questions
Common questions about Ca3VN3, answered from cross-validated data.
What is Ca3VN3?
Ca3VN3 is a thermodynamically stable semiconducting nitride compound.
What is Ca3VN3 used for?
What is the band gap of Ca3VN3?
Is Ca3VN3 a metal, semiconductor, or insulator?
Is Ca3VN3 thermodynamically stable?
What is the crystal structure of Ca3VN3?
What is the density of Ca3VN3?
How many polymorphs of Ca3VN3 are known?
What elements does Ca3VN3 contain?
Where does the data for Ca3VN3 come from?
How It Compares
As a unique ternary nitride, Ca3VN3 occupies a distinct position in materials science, serving as a foundational example of stable calcium-vanadium-nitrogen chemistry where few direct analogs exist for comparative benchmarking.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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