AlCuTe2
AlCuTe2 is a stable, semiconducting ternary compound consisting of aluminum, copper, and tellurium.
About AlCuTe2
AlCuTe2 is a ternary compound composed of aluminum, copper, and tellurium. As a thermodynamically stable material situated on the convex hull, it represents a robust phase within its chemical system, offering a reliable foundation for structural and electronic investigations.
This material exhibits semiconducting behavior, making it a subject of interest for researchers exploring new functional semiconductors. Its presence across multiple structural databases highlights its significance as a well-characterized phase in materials science.
Key Properties
Cross-validated computational properties for AlCuTe2, aggregated across 5 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 AlCuTe2. 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 AlCuTe2, 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. |
|---|---|---|---|---|---|
| I-42d (No. 122) | tetragonal | 1.10 | 0.0000 | -0.370 | — |
| I-42d (No. 122) | tetragonal | 1.05 | 0.0000 | -17.529 | 5.25 |
| — | — | 1.15 | 0.0002 | -0.344 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.6310 | -16.898 | 6.61 |
| — | — | 0.00 | 0.6313 | 0.287 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.6581 | 0.288 | — |
| — | — | 0.00 | 0.7997 | 0.455 | — |
| P4mm (No. 99) | tetragonal | — | — | 0.000 | — |
| I-42d (No. 122) | tetragonal | — | — | — | 5.45 |
Applications
Where AlCuTe2 is used.
Frequently Asked Questions
Common questions about AlCuTe2, answered from cross-validated data.
What is AlCuTe2?
AlCuTe2 is a stable, semiconducting ternary compound consisting of aluminum, copper, and tellurium.
What is AlCuTe2 used for?
What is the band gap of AlCuTe2?
Is AlCuTe2 a metal, semiconductor, or insulator?
Is AlCuTe2 thermodynamically stable?
What is the crystal structure of AlCuTe2?
How many polymorphs of AlCuTe2 are known?
What elements does AlCuTe2 contain?
Where does the data for AlCuTe2 come from?
How It Compares
As a distinct ternary phase, AlCuTe2 serves as a foundational example of aluminum-copper-telluride chemistry. Without direct structural siblings in this specific grouping, it stands as a primary reference point for understanding the electronic and thermodynamic trends of complex chalcogenides in this compositional space.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze AlCuTe2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →