Al3P
Aluminum phosphide is a chemical compound that serves as a semiconductor material. It is primarily utilized as a fumigant and pesticide due to its ability to release toxic gas upon exposure to moisture.
Overview
Key Properties
Cross-validated computational properties for Al3P, 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.
Metallic / not reported
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.
0.435 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.
Above hull
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
37
4 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Al3P, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.4351 | -7.233 | 2.86 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.44 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 2.41 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 3.02 |
| C2 (No. 5) | Monoclinic | — | — | — | 2.70 |
| C2 (No. 5) | Monoclinic | — | — | — | 1.41 |
| R32 (No. 155) | Trigonal | — | — | — | 1.82 |
| — | — | — | — | — | 2.94 |
| — | — | — | — | — | 2.88 |
| Cm (No. 8) | — | — | — | — | — |
| Pm-3m (No. 221) | — | — | — | — | — |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.66 |
Uses
Applications
Where Al3P is used.
FumigationPesticideSemiconductor research
Reference
Frequently Asked Questions
Common questions about Al3P, answered from cross-validated data.
What is Al3P?
Aluminum phosphide is a chemical compound that serves as a semiconductor material. It is primarily utilized as a fumigant and pesticide due to its ability to release toxic gas upon exposure to moisture.
More questions
What is Al3P used for?
Al3P is used in fumigation, pesticide, and semiconductor research.
What is the band gap of Al3P?
Al3P is computed to be metallic (no band gap) in the reported DFT structures.
Is Al3P a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Al3P thermodynamically stable?
Al3P has a lowest energy above hull of 0.435 eV/atom (above hull).
What is the crystal structure of Al3P?
The lowest-energy reported polymorph of Al3P is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of Al3P?
The computed density of the ground-state structure of Al3P is 2.86 g/cm³.
How many polymorphs of Al3P are known?
37 structures of Al3P are reported across 4 databases, spanning 13 distinct space groups.
What elements does Al3P contain?
Al3P contains Al and P (2 elements).
Where does the data for Al3P come from?
Al3P data is cross-referenced from materials_project, mpaloe, omat24, jarvis.
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Related Compounds
Other III-V Semiconductors in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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