Ca3N2
calcium nitride · calcium(II) nitride
Calcium nitride is a reactive inorganic compound that readily decomposes in moisture. It is primarily utilized as a chemical reagent in synthetic chemistry and as a source of nitride ions in various material processing applications.
CaN
Overview
Key Properties
Cross-validated computational properties for calcium nitride, 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.
0.78–1.42 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
46
4 databases, 10 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ca3N2, 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. |
|---|---|---|---|---|---|
| Ia-3 (No. 206) | cubic | 1.35 | 0.0000 | -8.834 | 2.63 |
| R-3c (No. 167) | trigonal | 0.78 | 0.0167 | -8.817 | 2.70 |
| Pbcn (No. 60) | orthorhombic | 1.30 | 0.0314 | -8.803 | 2.81 |
| C2/m (No. 12) | monoclinic | 1.36 | 0.0380 | -8.796 | 2.85 |
| P-3m1 (No. 164) | trigonal | 1.42 | 0.0929 | -8.741 | 2.76 |
| P63/mmc (No. 194) | hexagonal | 1.37 | 0.1948 | -8.639 | 2.83 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.5112 | -8.323 | 2.53 |
| P-3m1 (No. 164) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 2.14 |
| P63/mmc (No. 194) | — | — | — | — | — |
| P-3m1 (No. 164) | — | — | — | — | — |
Uses
Applications
Where calcium nitride is used.
chemical synthesisreagent in laboratory researchcatalyst precursor
Reference
Frequently Asked Questions
Common questions about calcium nitride, answered from cross-validated data.
What is Ca3N2?
Calcium nitride is a reactive inorganic compound that readily decomposes in moisture. It is primarily utilized as a chemical reagent in synthetic chemistry and as a source of nitride ions in various material processing applications.
More questions
What is Ca3N2 used for?
calcium nitride (Ca3N2) is used in chemical synthesis, reagent in laboratory research, and catalyst precursor.
What is the band gap of Ca3N2?
calcium nitride (Ca3N2) has a DFT-computed band gap of 0.78–1.42 eV across 46 reported structures.
Is Ca3N2 a metal, semiconductor, or insulator?
With a band gap up to 1.42 eV it is a semiconductor.
Is Ca3N2 thermodynamically stable?
Yes — calcium nitride (Ca3N2) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ca3N2?
The lowest-energy reported polymorph of calcium nitride (Ca3N2) is cubic symmetry, space group Ia-3 (No. 206).
What is the density of Ca3N2?
The computed density of the ground-state structure of calcium nitride (Ca3N2) is 2.63 g/cm³.
How many polymorphs of Ca3N2 are known?
46 structures of Ca3N2 are reported across 4 databases, spanning 10 distinct space groups.
What elements does Ca3N2 contain?
calcium nitride (Ca3N2) contains Ca and N (2 elements).
Where does the data for Ca3N2 come from?
Ca3N2 data is cross-referenced from materials_project, aflow, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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