CrN2
CrN2 is a semiconducting chromium nitride compound that exhibits significant structural diversity despite its metastable nature.
About CrN2
CrN2 is a semiconducting binary compound composed of chromium and nitrogen. Its structural landscape is remarkably diverse, as evidenced by the extensive number of reported structural configurations found across various computational databases.
While it represents an interesting point in the chromium-nitrogen phase space, it is characterized as being thermodynamically unstable relative to the ground-state hull. This suggests that while it can be modeled in various arrangements, it remains a challenging target for experimental synthesis compared to more stable chromium nitrides.
Key Properties
Cross-validated computational properties for CrN2, 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 CrN2. 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 CrN2, 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. |
|---|---|---|---|---|---|
| — | — | 0.92 | 0.0000 | -0.442 | — |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.1584 | -11.451 | 5.09 |
| — | — | 0.00 | 0.2547 | -0.187 | — |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.2770 | -0.188 | — |
| Pa-3 (No. 205) | cubic | 0.00 | 0.2968 | -11.313 | 4.93 |
| Cc (No. 9) | monoclinic | 0.06 | 0.3453 | -11.264 | 2.11 |
| Ama2 (No. 40) | orthorhombic | 0.00 | 0.3456 | -11.264 | 2.11 |
| C2221 (No. 20) | orthorhombic | 0.00 | 0.3465 | -11.263 | 2.08 |
| P21 (No. 4) | monoclinic | 0.00 | 0.3466 | -11.263 | 2.16 |
| Fd-3m (No. 227) | cubic | 0.23 | 0.3480 | -11.262 | 1.84 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.3494 | -11.260 | 2.09 |
| P1 (No. 1) | triclinic | 0.10 | 0.3495 | -11.260 | 2.15 |
Applications
Where CrN2 is used.
Frequently Asked Questions
Common questions about CrN2, answered from cross-validated data.
What is CrN2?
CrN2 is a semiconducting chromium nitride compound that exhibits significant structural diversity despite its metastable nature.
What is CrN2 used for?
What is the band gap of CrN2?
Is CrN2 a metal, semiconductor, or insulator?
Is CrN2 thermodynamically stable?
What is the crystal structure of CrN2?
What is the density of CrN2?
How many polymorphs of CrN2 are known?
What elements does CrN2 contain?
Where does the data for CrN2 come from?
How It Compares
As a member of the chromium-nitrogen binary system, CrN2 occupies a unique position where its semiconducting nature contrasts with the metallic behavior often observed in more stable, nitrogen-poor chromium nitrides. Unlike those stoichiometric phases, CrN2 exists as a metastable structure, reflecting the complex bonding competition between chromium and nitrogen at higher nitrogen concentrations.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
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