AlLiTe2
AlLiTe2 is a thermodynamically stable semiconducting ternary compound consisting of aluminum, lithium, and tellurium.
About AlLiTe2
AlLiTe2 is a distinct ternary compound composed of aluminum, lithium, and tellurium. As a thermodynamically stable phase located on the convex hull, it represents a well-defined structural arrangement that suggests robust chemical stability under standard conditions. Its electronic character is defined as semiconducting, making it a subject of interest for researchers investigating new electronic and optoelectronic materials. The existence of multiple reported structures across various databases highlights its significance as a material with diverse crystallographic potential. By balancing its constituent elements, AlLiTe2 serves as a foundational example of complex chalcogenide systems that offer tunable properties for specialized technological applications.
Key Properties
Cross-validated computational properties for AlLiTe2, 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 AlLiTe2. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for AlLiTe2, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for AlLiTe2, 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 | 2.44 | 0.0000 | -3.910 | 3.99 |
| P2/m (No. 10) | monoclinic | — | — | 0.000 | — |
| P3m1 (No. 156) | trigonal | — | — | — | 3.89 |
| I-42d (No. 122) | tetragonal | — | — | — | 4.07 |
| — | — | — | — | — | 4.25 |
Applications
Where AlLiTe2 is used.
Frequently Asked Questions
Common questions about AlLiTe2, answered from cross-validated data.
What is AlLiTe2?
AlLiTe2 is a thermodynamically stable semiconducting ternary compound consisting of aluminum, lithium, and tellurium.
What is AlLiTe2 used for?
What is the band gap of AlLiTe2?
Is AlLiTe2 a metal, semiconductor, or insulator?
Is AlLiTe2 thermodynamically stable?
What is the crystal structure of AlLiTe2?
What is the density of AlLiTe2?
How many polymorphs of AlLiTe2 are known?
What elements does AlLiTe2 contain?
Where does the data for AlLiTe2 come from?
How It Compares
As a unique ternary chalcogenide, AlLiTe2 occupies a specialized niche within its class of materials. Without direct structural siblings for comparison, it stands as a representative example of how lithium and aluminum can integrate with tellurium to form stable, semiconducting frameworks that deviate from simpler binary systems.
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)
- 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)
- 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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