AlPS4
Aluminum thiophosphate is a crystalline inorganic compound composed of aluminum, phosphorus, and sulfur. It is primarily studied for its potential role as a solid-state electrolyte material in advanced battery technologies.
AlPS
Overview
Key Properties
Cross-validated computational properties for AlPS4, 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.
2.61–2.84 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
18
3 databases, 6 space groups
Crystallography
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 |
| I222 (No. 23) | orthorhombic | 2.84 | 0.0051 | -8.667 | 1.98 |
| P222 (No. 16) | orthorhombic | 2.61 | 0.0138 | -8.659 | 1.89 |
| P42/mmc (No. 131) | tetragonal | 0.00 | 0.5496 | -8.123 | 1.64 |
| P-42c (No. 112) | Tetragonal | — | — | — | 1.93 |
| P-42c (No. 112) | Tetragonal | — | — | — | 1.96 |
| P42/mmc (No. 131) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| P-42c (No. 112) | — | — | — | — | — |
| P222 (No. 16) | Orthorhombic | — | — | — | 1.65 |
| P-42c (No. 112) | Tetragonal | — | — | — | 2.01 |
| P222 (No. 16) | Orthorhombic | — | — | — | 1.72 |
Uses
Applications
Where AlPS4 is used.
Solid-state battery researchIonic conductor development
Reference
Frequently Asked Questions
Common questions about AlPS4, answered from cross-validated data.
What is AlPS4?
Aluminum thiophosphate is a crystalline inorganic compound composed of aluminum, phosphorus, and sulfur. It is primarily studied for its potential role as a solid-state electrolyte material in advanced battery technologies.
More questions
What is AlPS4 used for?
AlPS4 is used in solid-state battery research and ionic conductor development.
What is the band gap of AlPS4?
AlPS4 has a DFT-computed band gap of 2.61–2.84 eV across 18 reported structures.
Is AlPS4 a metal, semiconductor, or insulator?
With a band gap up to 2.84 eV it is a semiconductor.
Is AlPS4 thermodynamically stable?
Yes — AlPS4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of AlPS4?
The lowest-energy reported polymorph of AlPS4 is tetragonal symmetry, space group P-42c (No. 112).
What is the density of AlPS4?
The computed density of the ground-state structure of AlPS4 is 2.04 g/cm³.
How many polymorphs of AlPS4 are known?
18 structures of AlPS4 are reported across 3 databases, spanning 6 distinct space groups.
What elements does AlPS4 contain?
AlPS4 contains Al, P, and S (3 elements).
Where does the data for AlPS4 come from?
AlPS4 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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