Mg3Sb2
magnesium antimonide · trimagnesium diantimonide
Magnesium antimonide is a stable, semiconducting binary compound used in materials research for its well-defined structural properties.
About magnesium antimonide
Magnesium antimonide is a binary intermetallic compound characterized by its semiconducting electronic nature. As a material that sits on the convex hull, it exhibits significant thermodynamic stability, making it a robust candidate for research into solid-state materials. Its structural diversity is well-documented, with numerous reported configurations across various databases.
This compound is of particular interest in materials science due to its favorable electronic properties and stability. It serves as a foundational material for investigating the behavior of magnesium-antimony systems, providing a reliable platform for developing new technologies that rely on stable, semiconducting inorganic frameworks.
Key Properties
Cross-validated computational properties for magnesium antimonide, 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 Mg3Sb2. 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 Mg3Sb2, 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. |
|---|---|---|---|---|---|
| — | — | 1.32 | 0.0000 | -0.379 | — |
| Ia-3 (No. 206) | cubic | 1.32 | 0.0000 | -3.058 | 3.57 |
| P-3m1 (No. 164) | trigonal | 0.25 | 0.0000 | -0.431 | — |
| P-3m1 (No. 164) | trigonal | 0.25 | 0.0000 | -0.431 | — |
| — | — | 0.18 | 0.0065 | -0.372 | — |
| P-3m1 (No. 164) | trigonal | 0.22 | 0.0069 | -3.051 | 4.01 |
| P-3m1 (No. 164) | trigonal | 0.24 | — | -2.976 | 3.94 |
| P-3m1 (No. 164) | trigonal | 0.23 | — | -2.976 | 3.94 |
| P-3m1 (No. 164) | trigonal | 0.21 | — | -2.976 | 3.94 |
| P-3m1 (No. 164) | trigonal | 0.21 | — | -2.976 | 3.94 |
| P-3m1 (No. 164) | trigonal | 0.21 | — | -2.976 | 3.94 |
| P-3m1 (No. 164) | trigonal | 0.21 | — | -2.976 | 3.93 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Mg3Sb2.
Applications
Where magnesium antimonide is used.
Frequently Asked Questions
Common questions about magnesium antimonide, answered from cross-validated data.
What is Mg3Sb2?
Magnesium antimonide is a stable, semiconducting binary compound used in materials research for its well-defined structural properties.
What is Mg3Sb2 used for?
What is the band gap of Mg3Sb2?
Is Mg3Sb2 a metal, semiconductor, or insulator?
Is Mg3Sb2 thermodynamically stable?
What is the crystal structure of Mg3Sb2?
How many polymorphs of Mg3Sb2 are known?
How is Mg3Sb2 synthesized?
What elements does Mg3Sb2 contain?
Where does the data for Mg3Sb2 come from?
How It Compares
As a thermodynamically stable semiconductor, magnesium antimonide represents a benchmark material within its chemical system. It serves as a primary reference point for understanding the phase stability and electronic performance of magnesium-based antimonides, establishing the baseline for how these elements interact to form functional crystalline structures.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (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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