AlAu2
AlAu2 is a thermodynamically stable metallic compound formed from aluminum and gold.
About AlAu2
AlAu2 is a metallic intermetallic compound composed of aluminum and gold. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of these elements that maintains structural integrity under standard conditions.
This material is of significant interest in fundamental materials science due to its well-documented structural landscape. With numerous reported structures across multiple databases, it serves as a key subject for understanding the bonding and phase stability of aluminide-gold systems.
Key Properties
Cross-validated computational properties for AlAu2, 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 AlAu2. 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 AlAu2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -36.301 | 14.15 |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0036 | -36.297 | 14.20 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0159 | -36.285 | 14.22 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 14.83 |
| P21/m (No. 11) | Monoclinic | — | — | — | 7.38 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 17.32 |
| C2/m (No. 12) | Monoclinic | — | — | — | 13.71 |
| C2/m (No. 12) | Monoclinic | — | — | — | 9.00 |
| Pnnm (No. 58) | Orthorhombic | — | — | — | 14.18 |
| Pnnm (No. 58) | Orthorhombic | — | — | — | 14.75 |
| Pnnm (No. 58) | Orthorhombic | — | — | — | 13.71 |
| No. 0 | unknown | — | — | — | 2.13 |
Applications
Where AlAu2 is used.
Frequently Asked Questions
Common questions about AlAu2, answered from cross-validated data.
What is AlAu2?
AlAu2 is a thermodynamically stable metallic compound formed from aluminum and gold.
What is AlAu2 used for?
What is the band gap of AlAu2?
Is AlAu2 a metal, semiconductor, or insulator?
Is AlAu2 thermodynamically stable?
What is the crystal structure of AlAu2?
What is the density of AlAu2?
How many polymorphs of AlAu2 are known?
What elements does AlAu2 contain?
Where does the data for AlAu2 come from?
How It Compares
As a stable intermetallic phase, AlAu2 represents a reliable benchmark for studying the interaction between aluminum and gold, providing a foundation for exploring the broader landscape of binary metallic alloys.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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