Ca2VN3
Ca2VN3 is a thermodynamically stable semiconducting ternary nitride compound.
About Ca2VN3
Ca2VN3 is a distinct ternary nitride compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within its chemical system.
Its stability and electronic properties make it a subject of interest for researchers investigating new nitride-based semiconductors. The compound has been documented across multiple structural databases, highlighting its significance in the study of complex ternary systems.
Key Properties
Cross-validated computational properties for Ca2VN3, 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 Ca2VN3. 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 Ca2VN3, 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. |
|---|---|---|---|---|---|
| — | — | 1.74 | 0.0000 | -1.288 | — |
| C2/c (No. 15) | monoclinic | 1.70 | 0.0000 | -1.407 | — |
| C2/c (No. 15) | monoclinic | 1.64 | 0.0000 | -10.672 | 3.40 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.7077 | -9.965 | 2.62 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.7558 | -0.651 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 3.40 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.35 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.44 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.38 |
Applications
Where Ca2VN3 is used.
Frequently Asked Questions
Common questions about Ca2VN3, answered from cross-validated data.
What is Ca2VN3?
Ca2VN3 is a thermodynamically stable semiconducting ternary nitride compound.
What is Ca2VN3 used for?
What is the band gap of Ca2VN3?
Is Ca2VN3 a metal, semiconductor, or insulator?
Is Ca2VN3 thermodynamically stable?
What is the crystal structure of Ca2VN3?
How many polymorphs of Ca2VN3 are known?
What elements does Ca2VN3 contain?
Where does the data for Ca2VN3 come from?
How It Compares
As a unique ternary nitride, Ca2VN3 serves as a foundational example of stable calcium-vanadium-nitrogen chemistry, demonstrating the potential for complex semiconducting behavior in nitrides that lack extensive structural analogs.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Ca2VN3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →