CaN2Ti
CaN2Ti is a thermodynamically stable semiconducting ternary nitride compound composed of calcium, nitrogen, and titanium.
About CaN2Ti
CaN2Ti is a ternary nitride compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust material candidate for fundamental research into nitride-based semiconductors. Its unique arrangement of calcium, nitrogen, and titanium atoms provides a distinct structural framework that is of interest for materials scientists studying complex inorganic lattices. The compound is currently documented across multiple structural configurations, highlighting its versatility in solid-state chemistry.
Key Properties
Cross-validated computational properties for CaN2Ti, 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 CaN2Ti. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for CaN2Ti, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for CaN2Ti, 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. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 2.25 | 0.0000 | -8.181 | 3.57 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 3.59 |
| Pbca (No. 61) | orthorhombic | — | — | — | 3.57 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 3.59 |
Applications
Where CaN2Ti is used.
Frequently Asked Questions
Common questions about CaN2Ti, answered from cross-validated data.
What is CaN2Ti?
CaN2Ti is a thermodynamically stable semiconducting ternary nitride compound composed of calcium, nitrogen, and titanium.
What is CaN2Ti used for?
What is the band gap of CaN2Ti?
Is CaN2Ti a metal, semiconductor, or insulator?
Is CaN2Ti thermodynamically stable?
What is the crystal structure of CaN2Ti?
What is the density of CaN2Ti?
How many polymorphs of CaN2Ti are known?
What elements does CaN2Ti contain?
Where does the data for CaN2Ti come from?
How It Compares
As a unique ternary nitride, CaN2Ti occupies a specialized niche in materials science. Unlike more common binary nitrides, this compound integrates calcium and titanium into a stable lattice, offering a distinct electronic profile that differentiates it from simpler nitride systems.
Data sources & attribution
- 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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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