Mg2Sb
Mg2Sb is a metallic intermetallic compound composed of magnesium and antimony that is often studied for its diverse structural configurations.
About Mg2Sb
Mg2Sb is a metallic compound composed of magnesium and antimony. Its electronic character is defined by a lack of a band gap, placing it firmly within the metallic regime of materials. Given its status as a metallic conductor, it is a subject of interest in fundamental condensed matter studies focused on binary intermetallic systems. The compound is characterized by its position above the thermodynamic hull, suggesting it is a metastable phase. Despite this, it has been the subject of significant structural investigation, with numerous reported configurations across various databases, highlighting its complex role in the magnesium-antimony phase space.
Key Properties
Cross-validated computational properties for Mg2Sb, 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.
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 Mg2Sb. 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 Mg2Sb, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0409 | -0.275 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.1022 | -0.257 | — |
| — | — | 0.00 | 0.1049 | -0.211 | — |
| — | — | 0.00 | 0.1050 | -0.210 | — |
| — | — | 0.00 | 0.1134 | -0.202 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.1149 | -2.705 | 3.79 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1605 | -2.660 | 3.83 |
| — | — | 0.00 | 0.1670 | -0.148 | — |
| — | — | 0.00 | 0.1725 | -0.143 | — |
| C2/c (No. 15) | monoclinic | 0.00 | 0.1733 | -2.647 | 3.97 |
| — | — | 0.00 | 0.1788 | -0.137 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.1819 | -2.638 | 3.95 |
Applications
Where Mg2Sb is used.
Frequently Asked Questions
Common questions about Mg2Sb, answered from cross-validated data.
What is Mg2Sb?
Mg2Sb is a metallic intermetallic compound composed of magnesium and antimony that is often studied for its diverse structural configurations.
What is Mg2Sb used for?
What is the band gap of Mg2Sb?
Is Mg2Sb a metal, semiconductor, or insulator?
Is Mg2Sb thermodynamically stable?
What is the crystal structure of Mg2Sb?
How many polymorphs of Mg2Sb are known?
What elements does Mg2Sb contain?
Where does the data for Mg2Sb come from?
How It Compares
As a unique binary phase in the magnesium-antimony system, Mg2Sb serves as a critical reference point for understanding the structural diversity and metastability of intermetallic compounds where specific stoichiometry dictates electronic behavior.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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