CrNi
CrNi is a metallic binary compound of chromium and nickel that is primarily studied for its structural properties despite being thermodynamically unstable.
About CrNi
CrNi is a metallic binary compound composed of chromium and nickel. As a metallic system, it exhibits characteristic conductive behavior and is frequently analyzed within the context of transition metal alloy phases.
Despite its simple composition, this compound is identified as being above the thermodynamic hull, suggesting it is an unstable phase under standard conditions. Its extensive presence in structural databases highlights its significance as a subject of ongoing theoretical investigation.
Key Properties
Cross-validated computational properties for CrNi, 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 CrNi. 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 CrNi, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0502 | 0.042 | — |
| — | — | 0.00 | 0.0850 | 0.076 | — |
| — | — | 0.00 | 0.1154 | 0.107 | — |
| — | — | 0.00 | 0.1539 | 0.145 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.1590 | 0.130 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.1656 | -13.362 | 8.26 |
| — | — | 0.00 | 0.1836 | 0.175 | — |
| — | — | 0.00 | 0.1972 | 0.189 | — |
| — | — | 0.00 | 0.2029 | 0.194 | — |
| — | — | 0.00 | 0.2115 | 0.203 | — |
| — | — | 0.00 | 0.2261 | 0.217 | — |
| — | — | 0.00 | 0.2469 | 0.238 | — |
Applications
Where CrNi is used.
Frequently Asked Questions
Common questions about CrNi, answered from cross-validated data.
What is CrNi?
CrNi is a metallic binary compound of chromium and nickel that is primarily studied for its structural properties despite being thermodynamically unstable.
What is CrNi used for?
What is the band gap of CrNi?
Is CrNi a metal, semiconductor, or insulator?
Is CrNi thermodynamically stable?
How many polymorphs of CrNi are known?
What elements does CrNi contain?
Where does the data for CrNi come from?
How It Compares
As a binary transition metal combination, CrNi represents a fundamental system in alloy research. While it lacks stable equilibrium counterparts in this specific classification, it serves as a critical reference point for understanding the phase stability and structural diversity of chromium-nickel interactions.
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)
- 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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