Ca4CrN4
Ca4CrN4 is a metastable, semiconducting ternary nitride composed of calcium, chromium, and nitrogen.
About Ca4CrN4
Ca4CrN4 is a complex nitride material characterized by its semiconducting electronic nature. As a metastable phase, it represents a unique arrangement of calcium, chromium, and nitrogen atoms that requires specific synthesis conditions to stabilize. Its existence within the broader landscape of ternary nitrides highlights the intricate bonding environments possible in transition metal-doped alkaline earth systems. The compound is of significant interest to researchers investigating novel electronic materials and structural chemistry. Its behavior as a semiconductor suggests potential utility in specialized electronic or optoelectronic applications where specific band structures are required to facilitate charge transport or light interaction.
Key Properties
Cross-validated computational properties for Ca4CrN4, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Ca4CrN4. 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 Ca4CrN4, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.00 | 0.0000 | -1.100 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0358 | -9.925 | 3.23 |
| Pnma (No. 62) | orthorhombic | 1.38 | 0.0445 | -9.916 | 2.98 |
| P-1 (No. 2) | triclinic | — | — | — | 3.25 |
| P-1 (No. 2) | triclinic | — | — | — | 3.26 |
| P-1 (No. 2) | triclinic | — | — | — | 3.23 |
Applications
Where Ca4CrN4 is used.
Frequently Asked Questions
Common questions about Ca4CrN4, answered from cross-validated data.
What is Ca4CrN4?
Ca4CrN4 is a metastable, semiconducting ternary nitride composed of calcium, chromium, and nitrogen.
What is Ca4CrN4 used for?
What is the band gap of Ca4CrN4?
Is Ca4CrN4 a metal, semiconductor, or insulator?
Is Ca4CrN4 thermodynamically stable?
What is the crystal structure of Ca4CrN4?
How many polymorphs of Ca4CrN4 are known?
What elements does Ca4CrN4 contain?
Where does the data for Ca4CrN4 come from?
How It Compares
As a specialized ternary nitride, Ca4CrN4 occupies a unique niche in materials science, representing a distinct structural phase that does not belong to a common, widely studied family of compounds. Unlike more conventional binary nitrides, this material demonstrates the complexity of integrating transition metals into calcium-nitrogen frameworks, serving as a primary example of metastable phase engineering in this chemical system.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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