Ca3In3N5
Ca3In3N5 is a complex, metastable ternary nitride semiconductor composed of calcium, indium, and nitrogen.
About Ca3In3N5
Ca3In3N5 is a complex ternary nitride semiconductor that incorporates calcium and indium into a nitrogen-based framework. As a member of the diverse nitride semiconductor class, it represents an interesting, albeit structurally intricate, arrangement of elements that deviates from simpler binary configurations.
Due to its position relative to the thermodynamic hull, this compound is considered metastable, which presents unique challenges and opportunities for synthetic materials science. Its electronic character positions it as a subject of interest for researchers investigating the tunable properties of multi-component nitrides.
Key Properties
Cross-validated computational properties for Ca3In3N5, 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 Ca3In3N5. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Ca3In3N5, 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 | 0.57 | 0.1137 | -5.541 | 4.77 |
| P-1 (No. 2) | triclinic | 0.73 | 0.1235 | -0.451 | — |
| P-1 (No. 2) | triclinic | — | — | — | 4.88 |
| P-1 (No. 2) | triclinic | — | — | — | 4.77 |
| P-1 (No. 2) | triclinic | — | — | — | 4.95 |
Applications
Where Ca3In3N5 is used.
Frequently Asked Questions
Common questions about Ca3In3N5, answered from cross-validated data.
What is Ca3In3N5?
Ca3In3N5 is a complex, metastable ternary nitride semiconductor composed of calcium, indium, and nitrogen.
What is Ca3In3N5 used for?
What is the band gap of Ca3In3N5?
Is Ca3In3N5 a metal, semiconductor, or insulator?
Is Ca3In3N5 thermodynamically stable?
What is the crystal structure of Ca3In3N5?
What is the density of Ca3In3N5?
How many polymorphs of Ca3In3N5 are known?
What elements does Ca3In3N5 contain?
Where does the data for Ca3In3N5 come from?
How It Compares
Within the nitride semiconductors class.
Unlike the highly stable and industrially ubiquitous binary nitrides such as GaN or InN, Ca3In3N5 exhibits a more complex stoichiometry that places it in a different regime of thermodynamic stability. While materials like BN and AlN are prized for their robust, simple crystalline lattices, Ca3In3N5 represents a more exotic, data-rich experimental target that highlights the structural variety possible within the nitride semiconductor family.
Related Compounds
Other Nitride Semiconductors in the database.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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