Ca3N2
calcium nitride · tricalcium dinitride
Calcium nitride is a stable, semiconducting inorganic compound formed from calcium and nitrogen atoms.
About calcium nitride
Calcium nitride is a binary inorganic compound composed of calcium and nitrogen. It is characterized as a thermodynamically stable material that resides on the convex hull, indicating a robust structural identity under standard conditions. As a semiconducting material, it offers unique electronic properties that distinguish it from simple ionic salts. The compound exhibits significant structural complexity, supported by a wide array of reported configurations across various materials databases, which highlights its versatility in solid-state chemistry. Its reactivity and electronic nature make it a subject of interest for researchers investigating advanced nitrides and their potential for specialized chemical applications.
Key Properties
Cross-validated computational properties for calcium nitride, 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 Ca3N2. 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 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 | -1.027 | — |
| — | — | 1.26 | 0.0000 | -0.889 | — |
| Ia-3 (No. 206) | cubic | 1.11 | 0.0000 | -8.834 | 2.63 |
| R-3c (No. 167) | trigonal | 1.04 | 0.0126 | -1.014 | — |
| R-3c (No. 167) | trigonal | 0.78 | 0.0167 | -8.817 | 2.70 |
| — | — | 0.86 | 0.0170 | -0.872 | — |
| Pbcn (No. 60) | orthorhombic | 1.63 | 0.0229 | -1.004 | — |
| Pbcn (No. 60) | orthorhombic | 1.30 | 0.0314 | -8.803 | 2.81 |
| C2/m (No. 12) | monoclinic | 1.73 | 0.0320 | -0.995 | — |
| C2/m (No. 12) | monoclinic | 1.73 | 0.0320 | -0.995 | — |
| — | — | 1.44 | 0.0322 | -0.857 | — |
| C2/m (No. 12) | monoclinic | 1.36 | 0.0380 | -8.796 | 2.85 |
Applications
Where calcium nitride is used.
Frequently Asked Questions
Common questions about calcium nitride, answered from cross-validated data.
What is Ca3N2?
Calcium nitride is a stable, semiconducting inorganic compound formed from calcium and nitrogen atoms.
What is Ca3N2 used for?
What is the band gap of Ca3N2?
Is Ca3N2 a metal, semiconductor, or insulator?
Is Ca3N2 thermodynamically stable?
What is the crystal structure of Ca3N2?
How many polymorphs of Ca3N2 are known?
What elements does Ca3N2 contain?
Where does the data for Ca3N2 come from?
How It Compares
As a standalone representative of its specific chemical class in this context, calcium nitride serves as a foundational example of a stable alkaline earth metal nitride. Its ability to maintain structural integrity while exhibiting semiconducting behavior positions it as a key reference point for studying the bonding and electronic trends within metal-nitrogen systems.
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)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (CC-BY-4.0)
Analyze Ca3N2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →