AlCaSe2
AlCaSe2 is a thermodynamically stable semiconducting ternary chalcogenide.
About AlCaSe2
AlCaSe2 is a ternary chalcogenide that exists as a thermodynamically stable phase on the convex hull. Its electronic character identifies it as a semiconductor, making it an interesting candidate for materials science investigations into specialized electronic or optoelectronic applications. The compound is characterized by structural diversity, with multiple reported configurations across databases. This structural flexibility suggests a complex landscape for potential synthesis and functional tuning in solid-state chemistry.
Key Properties
Cross-validated computational properties for AlCaSe2, aggregated across 3 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.
Reported Structures
Lowest-energy structures reported for AlCaSe2, 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. |
|---|---|---|---|---|---|
| Cccm (No. 66) | orthorhombic | 2.85 | 0.0000 | -12.510 | 3.67 |
| — | — | — | — | — | 3.70 |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
| — | — | — | — | — | 4.26 |
Applications
Where AlCaSe2 is used.
Frequently Asked Questions
Common questions about AlCaSe2, answered from cross-validated data.
What is AlCaSe2?
AlCaSe2 is a thermodynamically stable semiconducting ternary chalcogenide.
What is AlCaSe2 used for?
What is the band gap of AlCaSe2?
Is AlCaSe2 a metal, semiconductor, or insulator?
Is AlCaSe2 thermodynamically stable?
What is the crystal structure of AlCaSe2?
What is the density of AlCaSe2?
How many polymorphs of AlCaSe2 are known?
What elements does AlCaSe2 contain?
Where does the data for AlCaSe2 come from?
How It Compares
As a ternary chalcogenide, AlCaSe2 occupies a unique position in materials research. While it lacks direct structural siblings in this context, its stability and semiconducting nature distinguish it as a robust building block for exploring new functional inorganic materials.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
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