AlP
Aluminum phosphide · AlP
Aluminum phosphide is a chemical compound that reacts with moisture to release a toxic gas. It is primarily utilized as a potent pesticide and fumigant for stored agricultural products to control insect infestations.
Overview
Key Properties
Cross-validated computational properties for Aluminum phosphide, 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.
1.63–2.39 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.
193
4 databases, 33 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of AlP. 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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for AlP, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 1.63 | 0.0000 | -8.604 | 2.35 |
| P63mc (No. 186) | hexagonal | 1.95 | 0.0044 | -8.600 | 2.35 |
| P4/mbm (No. 127) | tetragonal | 2.39 | 0.6683 | -7.936 | 0.53 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.27 |
| P4/mbm (No. 127) | — | — | — | — | — |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 2.50 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 1.89 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 2.12 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.24 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.43 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.79 |
| P1 (No. 1) | Triclinic | — | — | — | 5.68 |
Uses
Applications
Where Aluminum phosphide is used.
Fumigation of grainPest controlSemiconductor material research
Reference
Frequently Asked Questions
Common questions about Aluminum phosphide, answered from cross-validated data.
What is AlP?
Aluminum phosphide is a chemical compound that reacts with moisture to release a toxic gas. It is primarily utilized as a potent pesticide and fumigant for stored agricultural products to control insect infestations.
More questions
What is AlP used for?
Aluminum phosphide (AlP) is used in fumigation of grain, pest control, and semiconductor material research.
What is the band gap of AlP?
Aluminum phosphide (AlP) has a DFT-computed band gap of 1.63–2.39 eV across 193 reported structures.
Is AlP a metal, semiconductor, or insulator?
With a band gap up to 2.39 eV it is a semiconductor.
Is AlP thermodynamically stable?
Yes — Aluminum phosphide (AlP) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of AlP?
The lowest-energy reported polymorph of Aluminum phosphide (AlP) is cubic symmetry, space group F-43m (No. 216).
What is the density of AlP?
The computed density of the ground-state structure of Aluminum phosphide (AlP) is 2.35 g/cm³.
How many polymorphs of AlP are known?
193 structures of AlP are reported across 4 databases, spanning 33 distinct space groups.
What elements does AlP contain?
Aluminum phosphide (AlP) contains Al and P (2 elements).
Where does the data for AlP come from?
AlP data is cross-referenced from materials_project, mpaloe, jarvis.
Explore
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.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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