Ca2IN
Ca2IN is a thermodynamically stable semiconducting compound containing calcium, iodine, and nitrogen.
About Ca2IN
Ca2IN is a distinct inorganic compound composed of calcium, iodine, and nitrogen. As a thermodynamically stable material situated on the convex hull, it represents a robust structural arrangement that is well-supported by existing computational databases. Its semiconducting nature makes it an intriguing candidate for electronic and optoelectronic investigations where specific charge transport properties are required. The material is characterized by a stable crystalline framework, evidenced by multiple reported structural variations across scientific datasets. This stability suggests potential for integration into specialized material systems that demand reliable performance under standard conditions. Its unique elemental combination allows for diverse coordination environments, positioning it as a subject of interest for researchers exploring novel semiconductor architectures.
Key Properties
Cross-validated computational properties for Ca2IN, aggregated across 5 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 Ca2IN. 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 Ca2IN, 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/mmc (No. 194) | hexagonal | 2.41 | 0.0000 | -1.382 | — |
| — | — | 2.39 | 0.0000 | -1.284 | — |
| — | — | 2.47 | 0.0022 | -1.282 | — |
| P63/mmc (No. 194) | hexagonal | 2.35 | 0.0298 | -4.732 | 4.01 |
| R-3m (No. 166) | trigonal | — | — | — | 3.96 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 2.68 |
Applications
Where Ca2IN is used.
Frequently Asked Questions
Common questions about Ca2IN, answered from cross-validated data.
What is Ca2IN?
Ca2IN is a thermodynamically stable semiconducting compound containing calcium, iodine, and nitrogen.
What is Ca2IN used for?
What is the band gap of Ca2IN?
Is Ca2IN a metal, semiconductor, or insulator?
Is Ca2IN thermodynamically stable?
What is the crystal structure of Ca2IN?
How many polymorphs of Ca2IN are known?
What elements does Ca2IN contain?
Where does the data for Ca2IN come from?
How It Compares
As a unique member of its chemical space, Ca2IN stands out for its inherent thermodynamic stability and defined semiconducting behavior. While many complex nitrides and halides exhibit varying degrees of volatility or instability, this compound maintains a consistent structural integrity that distinguishes it within its class of multi-elemental inorganic solids.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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