Al3Mo
Al3Mo is a thermodynamically stable metallic intermetallic compound formed from aluminum and molybdenum.
About Al3Mo
Al3Mo is a metallic intermetallic compound composed of aluminum and molybdenum. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement within the binary system. Its metallic nature suggests high electrical and thermal conductivity, characteristic of transition metal aluminides.
With extensive documentation across multiple materials databases, this compound is a well-characterized subject of study in solid-state chemistry. Its stability makes it a significant candidate for research into high-temperature structural materials and alloy development where phase consistency is critical.
Key Properties
Cross-validated computational properties for Al3Mo, aggregated across 6 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 Al3Mo. 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 Al3Mo, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -11.931 | 4.91 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -0.312 | — |
| — | — | 0.00 | 0.0000 | -0.322 | — |
| — | — | 0.00 | 0.0607 | -0.261 | — |
| — | — | 0.00 | 0.1751 | -0.147 | — |
| — | — | 0.00 | 0.2125 | -0.109 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.2142 | -0.098 | — |
| — | — | 0.00 | 0.4629 | 0.141 | — |
| P-1 (No. 2) | triclinic | — | — | — | 4.35 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.91 |
| C2 (No. 5) | monoclinic | — | — | — | 3.01 |
| P-1 (No. 2) | triclinic | — | — | — | 4.18 |
Applications
Where Al3Mo is used.
Frequently Asked Questions
Common questions about Al3Mo, answered from cross-validated data.
What is Al3Mo?
Al3Mo is a thermodynamically stable metallic intermetallic compound formed from aluminum and molybdenum.
What is Al3Mo used for?
What is the band gap of Al3Mo?
Is Al3Mo a metal, semiconductor, or insulator?
Is Al3Mo thermodynamically stable?
What is the crystal structure of Al3Mo?
What is the density of Al3Mo?
How many polymorphs of Al3Mo are known?
What elements does Al3Mo contain?
Where does the data for Al3Mo come from?
How It Compares
As a stable binary aluminide, Al3Mo serves as a fundamental reference point for understanding the phase behavior of aluminum-molybdenum systems. It represents a baseline for structural integrity in this class of metallic compounds, providing insight into the bonding and stability trends that govern the formation of transition metal-rich phases.
Data sources & attribution
- 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)
- 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)
- 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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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