NiMo
NiMo is a metallic intermetallic compound composed of nickel and molybdenum that displays a wide variety of structural forms.
About NiMo
NiMo is a metallic binary compound composed of nickel and molybdenum. Its electronic character is defined by its metallic nature, lacking a band gap, which suggests high electrical conductivity and potential utility in catalytic or structural applications. The compound exhibits a high degree of structural complexity, as evidenced by the numerous distinct crystalline arrangements reported across material databases. This structural variety makes it a subject of significant interest for researchers investigating intermetallic phases.
Key Properties
Cross-validated computational properties for NiMo, 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 NiMo. 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 NiMo, 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 | 0.0469 | -0.017 | — |
| — | — | 0.00 | 0.2050 | 0.141 | — |
| — | — | 0.00 | 0.2080 | 0.144 | — |
| — | — | 0.00 | 0.2668 | 0.203 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.3243 | 0.246 | — |
| — | — | 0.00 | 0.3480 | 0.284 | — |
| — | — | 0.00 | 0.8916 | 0.828 | — |
| — | — | 0.00 | 1.1902 | 1.126 | — |
| — | — | 0.00 | 1.5461 | 1.482 | — |
| Cm (No. 8) | monoclinic | — | — | — | 6.80 |
| Cm (No. 8) | monoclinic | — | — | — | 8.31 |
| P-1 (No. 2) | triclinic | — | — | — | 9.01 |
Synthesis Routes
Literature-extracted synthesis procedures targeting NiMo.
Applications
Where NiMo is used.
Frequently Asked Questions
Common questions about NiMo, answered from cross-validated data.
What is NiMo?
NiMo is a metallic intermetallic compound composed of nickel and molybdenum that displays a wide variety of structural forms.
What is NiMo used for?
What is the band gap of NiMo?
Is NiMo a metal, semiconductor, or insulator?
Is NiMo thermodynamically stable?
What is the crystal structure of NiMo?
What is the density of NiMo?
How many polymorphs of NiMo are known?
How is NiMo synthesized?
What elements does NiMo contain?
Where does the data for NiMo come from?
How It Compares
As a binary intermetallic, NiMo serves as a fundamental example of transition metal alloying, where the combination of nickel and molybdenum creates unique structural configurations that differ significantly from the pure elemental forms of its constituent metals.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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