Mg3P2
Magnesium phosphide · trimagnesium diphosphide
Magnesium phosphide is a chemical compound that reacts with moisture to release phosphine gas. It is primarily utilized as a potent fumigant to control pests in stored agricultural products.
MgP
Overview
Key Properties
Cross-validated computational properties for Magnesium 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.
1.11–1.80 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)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
38
4 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Mg3P2, 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. |
|---|---|---|---|---|---|
| Ia-3 (No. 206) | cubic | 1.80 | 0.0000 | -3.792 | 2.07 |
| Pn-3m (No. 224) | cubic | 1.11 | 0.1868 | -3.605 | 2.05 |
| P1 (No. 1) | Triclinic | — | — | — | 1.65 |
| P1 (No. 1) | Triclinic | — | — | — | 2.48 |
| Pn-3m (No. 224) | — | — | — | — | — |
| P2/m (No. 10) | Monoclinic | — | — | — | 1.83 |
| P1 (No. 1) | Triclinic | — | — | — | 3.35 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.11 |
| C2 (No. 5) | Monoclinic | — | — | — | 1.64 |
| P2/m (No. 10) | Monoclinic | — | — | — | 1.86 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.71 |
| P-4m2 (No. 115) | Tetragonal | — | — | — | 2.31 |
Uses
Applications
Where Magnesium phosphide is used.
PesticideFumigantRodenticide
Reference
Frequently Asked Questions
Common questions about Magnesium phosphide, answered from cross-validated data.
What is Mg3P2?
Magnesium phosphide is a chemical compound that reacts with moisture to release phosphine gas. It is primarily utilized as a potent fumigant to control pests in stored agricultural products.
More questions
What is Mg3P2 used for?
Magnesium phosphide (Mg3P2) is used in pesticide, fumigant, and rodenticide.
What is the band gap of Mg3P2?
Magnesium phosphide (Mg3P2) has a DFT-computed band gap of 1.11–1.80 eV across 38 reported structures.
Is Mg3P2 a metal, semiconductor, or insulator?
With a band gap up to 1.80 eV it is a semiconductor.
Is Mg3P2 thermodynamically stable?
Yes — Magnesium phosphide (Mg3P2) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Mg3P2?
The lowest-energy reported polymorph of Magnesium phosphide (Mg3P2) is cubic symmetry, space group Ia-3 (No. 206).
What is the density of Mg3P2?
The computed density of the ground-state structure of Magnesium phosphide (Mg3P2) is 2.07 g/cm³.
How many polymorphs of Mg3P2 are known?
38 structures of Mg3P2 are reported across 4 databases, spanning 13 distinct space groups.
What elements does Mg3P2 contain?
Magnesium phosphide (Mg3P2) contains Mg and P (2 elements).
Where does the data for Mg3P2 come from?
Mg3P2 data is cross-referenced from materials_project, mpaloe, jarvis, aflow.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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