Ca4TiN4
Ca4TiN4 is a thermodynamically stable semiconducting nitride material utilized in advanced materials research.
About Ca4TiN4
Ca4TiN4 is a thermodynamically stable nitride compound that occupies a distinct position on the convex hull. Its electronic character as a semiconductor makes it an intriguing candidate for specialized electronic and optoelectronic research where precise band structure control is required.
This material is characterized by its structural complexity, as evidenced by multiple reported configurations across various databases. Its stability and composition suggest potential utility in next-generation solid-state devices and high-performance ceramic applications.
Key Properties
Cross-validated computational properties for Ca4TiN4, 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 Ca4TiN4, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 1.54 | 0.0000 | -6.784 | 3.09 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.06 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.10 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.09 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | — | — | — | — | — |
Applications
Where Ca4TiN4 is used.
Frequently Asked Questions
Common questions about Ca4TiN4, answered from cross-validated data.
What is Ca4TiN4?
Ca4TiN4 is a thermodynamically stable semiconducting nitride material utilized in advanced materials research.
What is Ca4TiN4 used for?
What is the band gap of Ca4TiN4?
Is Ca4TiN4 a metal, semiconductor, or insulator?
Is Ca4TiN4 thermodynamically stable?
What is the crystal structure of Ca4TiN4?
What is the density of Ca4TiN4?
How many polymorphs of Ca4TiN4 are known?
What elements does Ca4TiN4 contain?
Where does the data for Ca4TiN4 come from?
How It Compares
As a unique member of the calcium-titanium-nitrogen system, Ca4TiN4 serves as a foundational reference point for exploring the stability of complex nitrides. Without direct structural analogs in its immediate class, it stands as a primary subject for understanding how nitrogen-rich environments influence the electronic behavior of transition metal-based semiconductors.
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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