Al3Bi5Cl12
Al3Bi5Cl12 is a semiconducting aluminum bismuth chloride compound that is considered thermodynamically stable enough to be synthesized.
About Al3Bi5Cl12
Al3Bi5Cl12 is a complex inorganic compound composed of aluminum, bismuth, and chlorine. Its electronic structure characterizes it as a semiconductor, positioning it as a material of interest for specialized electronic or optoelectronic applications where specific charge carrier behaviors are required. The compound is identified as a near-hull phase, suggesting that it is thermodynamically accessible and likely synthesizable under controlled laboratory conditions. Its existence across multiple structural databases underscores its status as a distinct chemical entity within the broader landscape of halide-based materials.
Key Properties
Cross-validated computational properties for Al3Bi5Cl12, 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 Al3Bi5Cl12. 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 Al3Bi5Cl12, 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. |
|---|---|---|---|---|---|
| — | — | 1.90 | 0.0000 | -1.329 | — |
| R-3c (No. 167) | trigonal | 1.78 | 0.0000 | -1.165 | — |
| R-3c (No. 167) | trigonal | 1.82 | 0.0060 | -4.116 | 4.20 |
| R-3c (No. 167) | trigonal | — | — | — | — |
| R-3c (No. 167) | trigonal | — | — | — | 4.22 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Al3Bi5Cl12.
Applications
Where Al3Bi5Cl12 is used.
Frequently Asked Questions
Common questions about Al3Bi5Cl12, answered from cross-validated data.
What is Al3Bi5Cl12?
Al3Bi5Cl12 is a semiconducting aluminum bismuth chloride compound that is considered thermodynamically stable enough to be synthesized.
What is Al3Bi5Cl12 used for?
What is the band gap of Al3Bi5Cl12?
Is Al3Bi5Cl12 a metal, semiconductor, or insulator?
Is Al3Bi5Cl12 thermodynamically stable?
What is the crystal structure of Al3Bi5Cl12?
How many polymorphs of Al3Bi5Cl12 are known?
How is Al3Bi5Cl12 synthesized?
What elements does Al3Bi5Cl12 contain?
Where does the data for Al3Bi5Cl12 come from?
How It Compares
As a unique ternary halide, Al3Bi5Cl12 represents a specialized structural motif within the broader class of aluminum-bismuth-chlorine compounds, serving as a focal point for exploring complex stoichiometry in halide chemistry.
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)
- 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)
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