Ca7TiN6
Ca7TiN6 is a metastable semiconducting nitride compound containing calcium and titanium.
About Ca7TiN6
Ca7TiN6 is a complex nitride compound composed of calcium, titanium, and nitrogen. As a semiconducting material, it represents a unique intersection of alkaline earth and transition metal chemistry, offering distinct electronic properties for specialized research applications.
Because the material is classified as metastable, it presents interesting challenges regarding synthesis and structural integrity. Its existence across multiple databases underscores its status as a subject of ongoing investigation within the materials science community.
Key Properties
Cross-validated computational properties for Ca7TiN6, 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.
Reported Structures
Lowest-energy structures reported for Ca7TiN6, 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. |
|---|---|---|---|---|---|
| Ibam (No. 72) | orthorhombic | 1.32 | 0.0283 | -6.287 | 2.93 |
| Ibam (No. 72) | Orthorhombic | — | — | — | 2.93 |
| Ibam (No. 72) | Orthorhombic | — | — | — | 2.98 |
| Ibam (No. 72) | Orthorhombic | — | — | — | 2.96 |
| Ibam (No. 72) | — | — | — | — | — |
Applications
Where Ca7TiN6 is used.
Frequently Asked Questions
Common questions about Ca7TiN6, answered from cross-validated data.
What is Ca7TiN6?
Ca7TiN6 is a metastable semiconducting nitride compound containing calcium and titanium.
What is Ca7TiN6 used for?
What is the band gap of Ca7TiN6?
Is Ca7TiN6 a metal, semiconductor, or insulator?
Is Ca7TiN6 thermodynamically stable?
What is the crystal structure of Ca7TiN6?
What is the density of Ca7TiN6?
How many polymorphs of Ca7TiN6 are known?
What elements does Ca7TiN6 contain?
Where does the data for Ca7TiN6 come from?
How It Compares
As a unique nitride phase, Ca7TiN6 occupies a distinct niche in solid-state chemistry. Without direct structural siblings in this specific compositional family, it serves as a primary reference point for understanding how calcium-rich titanium nitrides behave under varying synthetic conditions.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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