Ca2IN
Calcium iodo-nitride is a crystalline inorganic compound that belongs to the class of anti-perovskite materials. It is primarily studied in materials science research for its unique structural properties and potential as a precursor for advanced electronic or ionic conducting materials.
Key Properties
Cross-validated computational properties for Ca2IN, aggregated across 4 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 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 | 2.35 | 0.0000 | -4.827 | 4.01 |
| P63/mmc (No. 194) | — | — | — | — | — |
| — | — | — | — | — | — |
| — | — | — | — | — | 4.11 |
Applications
Where Ca2IN is used.
Frequently Asked Questions
Common questions about Ca2IN, answered from cross-validated data.
What is Ca2IN?
Calcium iodo-nitride is a crystalline inorganic compound that belongs to the class of anti-perovskite materials. It is primarily studied in materials science research for its unique structural properties and potential as a precursor for advanced electronic or ionic conducting materials.
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?
What is the density of Ca2IN?
How many polymorphs of Ca2IN are known?
What elements does Ca2IN contain?
Where does the data for Ca2IN come from?
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).
- alexandria — Data from alexandria.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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