AlPS4
AlPS4 is a thermodynamically stable semiconducting material composed of aluminum, phosphorus, and sulfur.
About AlPS4
AlPS4 is a semiconducting compound composed of aluminum, phosphorus, and sulfur. As a thermodynamically stable material located on the convex hull, it represents a robust phase within its chemical system, making it a subject of significant interest for structural and electronic investigations. Its existence across multiple reported structures suggests a versatile architectural framework that warrants further exploration in solid-state chemistry. The material's electronic character positions it as a candidate for specialized applications where semiconducting properties are required. Its stability profile indicates that it maintains its integrity under standard conditions, providing a reliable platform for researchers to study the interplay between its constituent elements.
Key Properties
Cross-validated computational properties for AlPS4, 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 AlPS4. 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 AlPS4, 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. |
|---|---|---|---|---|---|
| P-42c (No. 112) | tetragonal | 2.83 | 0.0000 | -8.673 | 2.04 |
| — | — | 2.59 | 0.0000 | -0.812 | — |
| I-4 (No. 82) | tetragonal | 2.22 | 0.0000 | -0.640 | — |
| P-42c (No. 112) | tetragonal | 2.48 | 0.0018 | -0.638 | — |
| I222 (No. 23) | orthorhombic | 2.77 | 0.0051 | -8.667 | 1.98 |
| P222 (No. 16) | orthorhombic | 2.59 | 0.0138 | -8.659 | 1.89 |
| P222 (No. 16) | orthorhombic | 2.48 | 0.0184 | -0.621 | — |
| — | — | 2.48 | 0.0220 | -0.790 | — |
| — | — | 0.00 | 0.0272 | -0.785 | — |
| — | — | 0.00 | 0.0545 | -0.757 | — |
| — | — | 0.86 | 0.2295 | -0.582 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.3607 | -0.279 | — |
Applications
Where AlPS4 is used.
Frequently Asked Questions
Common questions about AlPS4, answered from cross-validated data.
What is AlPS4?
AlPS4 is a thermodynamically stable semiconducting material composed of aluminum, phosphorus, and sulfur.
What is AlPS4 used for?
What is the band gap of AlPS4?
Is AlPS4 a metal, semiconductor, or insulator?
Is AlPS4 thermodynamically stable?
What is the crystal structure of AlPS4?
What is the density of AlPS4?
How many polymorphs of AlPS4 are known?
What elements does AlPS4 contain?
Where does the data for AlPS4 come from?
How It Compares
As a thermodynamically stable semiconducting phase, AlPS4 serves as a foundational reference point for exploring the broader aluminum-phosphorus-sulfur system. While specific comparative data for siblings in this class are limited, its position on the convex hull distinguishes it as a highly favorable structural configuration compared to metastable alternatives that may exist within this chemical space.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- 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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