Ca5NiN4
Ca5NiN4 is a semiconducting ternary nitride compound containing calcium, nickel, and nitrogen that exhibits metastable thermodynamic characteristics.
About Ca5NiN4
Ca5NiN4 is a complex ternary nitride composed of calcium, nickel, and nitrogen. As a semiconducting material, it represents a specialized niche in nitrogen-based chemistry where transition metals are integrated into alkaline earth frameworks.
Due to its position above the thermodynamic hull, this compound is considered metastable, making it a subject of interest for synthetic studies. Its existence across multiple reported structures highlights the ongoing exploration into the diverse coordination environments possible within this chemical system.
Key Properties
Cross-validated computational properties for Ca5NiN4, 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 Ca5NiN4, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 0.61 | 0.1811 | -5.612 | 2.67 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.67 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.69 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.68 |
| Pmmn (No. 59) | — | — | — | — | — |
Applications
Where Ca5NiN4 is used.
Frequently Asked Questions
Common questions about Ca5NiN4, answered from cross-validated data.
What is Ca5NiN4?
Ca5NiN4 is a semiconducting ternary nitride compound containing calcium, nickel, and nitrogen that exhibits metastable thermodynamic characteristics.
What is Ca5NiN4 used for?
What is the band gap of Ca5NiN4?
Is Ca5NiN4 a metal, semiconductor, or insulator?
Is Ca5NiN4 thermodynamically stable?
What is the crystal structure of Ca5NiN4?
What is the density of Ca5NiN4?
How many polymorphs of Ca5NiN4 are known?
What elements does Ca5NiN4 contain?
Where does the data for Ca5NiN4 come from?
How It Compares
As a unique ternary nitride, Ca5NiN4 serves as a representative example of the complex structural motifs that can be achieved when combining alkaline earth metals with transition metals and nitrogen. While it currently lacks direct structural siblings in this specific class, it contributes to the broader understanding of how electronic properties can be tuned in metastable nitride frameworks.
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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