CrMo
CrMo is a metallic binary alloy of chromium and molybdenum that exhibits a wide array of structural possibilities despite its thermodynamic instability.
About CrMo
CrMo is a binary metallic compound composed of chromium and molybdenum. As a metallic system, it exhibits characteristic electron delocalization and conductivity typical of transition metal alloys. Its structural landscape is remarkably diverse, with a high volume of reported configurations across various databases.
Despite the significant number of identified structures, the compound sits above the thermodynamic hull, suggesting it is metastable or unstable under standard conditions. This makes it a subject of interest for researchers studying phase formation and the complex interplay between alloying elements in transition metal systems.
Key Properties
Cross-validated computational properties for CrMo, aggregated across 4 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 CrMo. 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 CrMo, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 0.00 | 0.0440 | 0.044 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0491 | 0.049 | — |
| — | — | 0.00 | 0.0599 | 0.060 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.1163 | -20.456 | 8.79 |
| — | — | 0.00 | 0.1348 | 0.135 | — |
| — | — | 0.00 | 0.4326 | 0.433 | — |
| — | — | 0.00 | 0.5162 | 0.516 | — |
| — | — | 0.00 | 1.0240 | 1.024 | — |
| — | — | 0.00 | 2.1299 | 2.130 | — |
| Pm (No. 6) | monoclinic | — | — | — | 9.57 |
| P1 (No. 1) | triclinic | — | — | — | 8.20 |
| P1 (No. 1) | triclinic | — | — | — | 5.00 |
Applications
Where CrMo is used.
Frequently Asked Questions
Common questions about CrMo, answered from cross-validated data.
What is CrMo?
CrMo is a metallic binary alloy of chromium and molybdenum that exhibits a wide array of structural possibilities despite its thermodynamic instability.
What is CrMo used for?
What is the band gap of CrMo?
Is CrMo a metal, semiconductor, or insulator?
Is CrMo thermodynamically stable?
What is the crystal structure of CrMo?
What is the density of CrMo?
How many polymorphs of CrMo are known?
What elements does CrMo contain?
Where does the data for CrMo come from?
How It Compares
As a binary transition metal alloy, CrMo represents a fundamental combination of two refractory elements. Unlike more stable intermetallic phases, its position above the thermodynamic hull highlights the challenges in synthesizing this specific stoichiometry, distinguishing it from more robust, naturally occurring alloy phases.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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