Ca2CuN2
Ca2CuN2 is a semiconducting ternary nitride compound that is currently a subject of fundamental materials research.
About Ca2CuN2
Ca2CuN2 is a ternary nitride material characterized by its semiconducting electronic nature. As a complex inorganic compound, it represents a unique intersection of alkaline earth metals and transition metals within a nitrogen-based framework.
Due to its position relative to the thermodynamic hull, this compound is considered metastable, making it a subject of interest for fundamental studies in solid-state chemistry. Its structural diversity is highlighted by multiple reported configurations across various databases.
Key Properties
Cross-validated computational properties for Ca2CuN2, 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 Ca2CuN2, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.12 | 0.1218 | -9.234 | 3.59 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.59 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.70 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.65 |
| — | — | — | — | — | 3.65 |
| — | — | — | — | — | 3.65 |
| — | — | — | — | — | 3.65 |
Applications
Where Ca2CuN2 is used.
Frequently Asked Questions
Common questions about Ca2CuN2, answered from cross-validated data.
What is Ca2CuN2?
Ca2CuN2 is a semiconducting ternary nitride compound that is currently a subject of fundamental materials research.
What is Ca2CuN2 used for?
What is the band gap of Ca2CuN2?
Is Ca2CuN2 a metal, semiconductor, or insulator?
Is Ca2CuN2 thermodynamically stable?
What is the crystal structure of Ca2CuN2?
What is the density of Ca2CuN2?
How many polymorphs of Ca2CuN2 are known?
What elements does Ca2CuN2 contain?
Where does the data for Ca2CuN2 come from?
How It Compares
As a specialized ternary nitride, Ca2CuN2 occupies a distinct niche in materials science where nitrogen-anion frameworks are explored for their electronic properties. Unlike more common binary nitrides, this compound serves as a case study for how transition metals like copper can be integrated into complex lattice structures to tune semiconducting behavior.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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