Ca6GaN5
Ca6GaN5 is a thermodynamically stable ternary nitride semiconductor composed of calcium, gallium, and nitrogen.
About Ca6GaN5
Ca6GaN5 is a complex nitride semiconductor that occupies a stable position on the convex hull. Its unique composition of calcium, gallium, and nitrogen allows for distinct electronic behavior that differentiates it from simpler binary nitrides. This compound is a subject of interest for researchers exploring the structural diversity of ternary nitrides. Its stability suggests potential for synthesis and integration into advanced material systems where specific electronic band structures are required. As a member of the nitride semiconductor class, it contributes to the fundamental understanding of how alkaline earth metals modify the properties of gallium-based frameworks.
Key Properties
Cross-validated computational properties for Ca6GaN5, 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 Ca6GaN5, 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. |
|---|---|---|---|---|---|
| P63/mcm (No. 193) | hexagonal | 0.81 | 0.0000 | -9.261 | 3.02 |
| P63/mcm (No. 193) | — | — | — | — | — |
| P63/mcm (No. 193) | Hexagonal | — | — | — | 3.03 |
| P63/mcm (No. 193) | Hexagonal | — | — | — | 2.97 |
| P63/mcm (No. 193) | Hexagonal | — | — | — | 3.01 |
Applications
Where Ca6GaN5 is used.
Frequently Asked Questions
Common questions about Ca6GaN5, answered from cross-validated data.
What is Ca6GaN5?
Ca6GaN5 is a thermodynamically stable ternary nitride semiconductor composed of calcium, gallium, and nitrogen.
What is Ca6GaN5 used for?
What is the band gap of Ca6GaN5?
Is Ca6GaN5 a metal, semiconductor, or insulator?
Is Ca6GaN5 thermodynamically stable?
What is the crystal structure of Ca6GaN5?
What is the density of Ca6GaN5?
How many polymorphs of Ca6GaN5 are known?
What elements does Ca6GaN5 contain?
Where does the data for Ca6GaN5 come from?
How It Compares
Within the nitride semiconductors class.
Unlike the widely utilized binary nitrides such as GaN or AlN, which are primarily recognized for their optoelectronic capabilities, Ca6GaN5 represents a more complex structural arrangement. While materials like GaN and InN are standard benchmarks in the semiconductor industry, Ca6GaN5 offers a different stoichiometry that expands the chemical space of the class, providing a unique alternative to the more common binary systems like B2N2 or Ga2N2.
Related Compounds
Other Nitride Semiconductors in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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