Mg3P2
magnesium phosphide · trimagnesium diphosphide
Magnesium phosphide is a stable semiconducting binary compound used as a chemical reagent and a precursor in materials synthesis.
About magnesium phosphide
Magnesium phosphide is a thermodynamically stable binary compound that exhibits semiconducting electronic properties. Its structural versatility is highlighted by a significant number of reported crystalline arrangements, making it a subject of interest for fundamental solid-state studies.
As a phosphide, this material is primarily utilized in specialized chemical reactions and as a precursor for the synthesis of other advanced materials. Its stability on the convex hull underscores its robustness as a chemical entity in diverse experimental environments.
Key Properties
Cross-validated computational properties for magnesium phosphide, aggregated across 6 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 Mg3P2. 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 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 | 1.69 | 0.0000 | -0.787 | — |
| — | — | 1.65 | 0.0000 | -0.778 | — |
| Ia-3 (No. 206) | cubic | 1.61 | 0.0000 | -3.792 | 2.07 |
| Pn-3m (No. 224) | cubic | 1.11 | 0.1868 | -3.605 | 2.05 |
| — | — | 1.23 | 0.1870 | -0.591 | — |
| Pn-3m (No. 224) | cubic | 1.19 | 0.1883 | -0.599 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.64 |
| P1 (No. 1) | triclinic | — | — | — | 2.48 |
| P1 (No. 1) | triclinic | — | — | — | 3.16 |
| P-1 (No. 2) | triclinic | — | — | — | 1.63 |
| P2 (No. 3) | monoclinic | — | — | — | 2.13 |
| C2 (No. 5) | monoclinic | — | — | — | 2.06 |
Applications
Where magnesium phosphide is used.
Frequently Asked Questions
Common questions about magnesium phosphide, answered from cross-validated data.
What is Mg3P2?
Magnesium phosphide is a stable semiconducting binary compound used as a chemical reagent and a precursor in materials synthesis.
What is Mg3P2 used for?
What is the band gap of Mg3P2?
Is Mg3P2 a metal, semiconductor, or insulator?
Is Mg3P2 thermodynamically stable?
What is the crystal structure of Mg3P2?
How many polymorphs of Mg3P2 are known?
What elements does Mg3P2 contain?
Where does the data for Mg3P2 come from?
How It Compares
As a standalone binary phosphide, magnesium phosphide serves as a fundamental reference point for understanding the bonding and electronic behavior of alkaline earth metal phosphides in solid-state chemistry.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
Analyze Mg3P2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →