AlCr2W
AlCr2W is a semiconducting ternary intermetallic compound that exists in a metastable state.
About AlCr2W
AlCr2W is a ternary compound composed of aluminum, chromium, and tungsten. As a semiconducting material, it exhibits unique electronic properties that distinguish it from typical metallic alloys, though its thermodynamic profile suggests it exists in a metastable state above the ground state hull.
The material has been subject to significant structural investigation, with multiple distinct configurations documented across various databases. This interest highlights its role as a subject of fundamental research into complex ternary systems where electronic behavior is influenced by the interplay of its constituent transition metals and aluminum.
Key Properties
Cross-validated computational properties for AlCr2W, 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 AlCr2W. 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 AlCr2W, 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 | 0.0571 | -0.046 | — |
| — | — | 0.00 | 0.2651 | 0.162 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.3477 | 0.113 | — |
| Immm (No. 71) | orthorhombic | 0.29 | 3.8760 | -18.242 | 0.64 |
| — | — | — | — | — | 9.93 |
Applications
Where AlCr2W is used.
Frequently Asked Questions
Common questions about AlCr2W, answered from cross-validated data.
What is AlCr2W?
AlCr2W is a semiconducting ternary intermetallic compound that exists in a metastable state.
What is AlCr2W used for?
What is the band gap of AlCr2W?
Is AlCr2W a metal, semiconductor, or insulator?
Is AlCr2W thermodynamically stable?
What is the crystal structure of AlCr2W?
What is the density of AlCr2W?
How many polymorphs of AlCr2W are known?
What elements does AlCr2W contain?
Where does the data for AlCr2W come from?
How It Compares
As a unique ternary system, AlCr2W represents a specialized case within its class of intermetallic compounds. Unlike more conventional, highly stable alloys, this material is characterized by its semiconducting nature and its status as a metastable phase, providing researchers with a distinct model for studying phase formation and electronic structure in complex, non-equilibrium systems.
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)
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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