Mg3As2
magnesium arsenide
Magnesium arsenide is a stable semiconducting material composed of magnesium and arsenic that is utilized in advanced electronic research.
About magnesium arsenide
Magnesium arsenide is a binary inorganic compound that functions as a semiconductor. Its position on the convex hull indicates high thermodynamic stability, making it a robust candidate for materials research and specialized electronic applications. The compound exhibits significant structural diversity, as evidenced by the numerous reported crystallographic configurations found in material databases. This structural flexibility allows for precise tuning of its electronic properties, which is essential for developing next-generation semiconductor technologies. Its ability to maintain stability under various conditions underscores its importance in the study of pnictide-based materials.
Key Properties
Cross-validated computational properties for magnesium arsenide, 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.
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 Mg3As2. 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 Mg3As2, 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 | 1.59 | 0.0000 | -0.708 | — |
| — | — | 1.53 | 0.0000 | -0.636 | — |
| Ia-3 (No. 206) | cubic | 1.43 | 0.0000 | -9.172 | 3.13 |
| — | — | 1.01 | 0.0199 | -0.616 | — |
| P-3m1 (No. 164) | trigonal | 1.11 | 0.0237 | -0.685 | — |
| P-3m1 (No. 164) | trigonal | 0.87 | 0.0315 | -9.141 | 3.49 |
| — | — | 1.01 | 0.0563 | -0.579 | — |
| — | — | 0.69 | 0.1653 | -0.470 | — |
| Pn-3m (No. 224) | cubic | 0.55 | 0.1657 | -9.006 | 3.07 |
| Pn-3m (No. 224) | cubic | 0.71 | 0.1677 | -0.541 | — |
| Cm (No. 8) | monoclinic | — | — | — | 3.15 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.20 |
Applications
Where magnesium arsenide is used.
Frequently Asked Questions
Common questions about magnesium arsenide, answered from cross-validated data.
What is Mg3As2?
Magnesium arsenide is a stable semiconducting material composed of magnesium and arsenic that is utilized in advanced electronic research.
What is Mg3As2 used for?
What is the band gap of Mg3As2?
Is Mg3As2 a metal, semiconductor, or insulator?
Is Mg3As2 thermodynamically stable?
What is the crystal structure of Mg3As2?
What is the density of Mg3As2?
How many polymorphs of Mg3As2 are known?
What elements does Mg3As2 contain?
Where does the data for Mg3As2 come from?
How It Compares
As a standalone member of its specific chemical family, magnesium arsenide serves as a foundational reference point for understanding magnesium-based pnictides. Its status as a thermodynamically stable semiconductor provides a benchmark for evaluating the electronic behavior and structural integrity of related binary systems in the broader class of arsenide materials.
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)
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