MgSiSb2
MgSiSb2 is a metastable semiconducting ternary compound consisting of magnesium, silicon, and antimony.
About MgSiSb2
MgSiSb2 is a complex ternary compound composed of magnesium, silicon, and antimony. As a semiconducting material, it represents an interesting subject for solid-state research, particularly due to its metastable nature which suggests a delicate balance in its atomic arrangement.
Because it exists in a metastable state, the compound is of significant interest for researchers investigating phase stability and structural transformations. Its electronic character makes it a candidate for specialized semiconductor applications where unconventional material properties are required.
Key Properties
Cross-validated computational properties for MgSiSb2, 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 MgSiSb2. 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 MgSiSb2, 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. |
|---|---|---|---|---|---|
| I-42d (No. 122) | tetragonal | 1.27 | 0.0509 | -3.956 | 3.96 |
| — | — | 0.99 | 0.1118 | -0.046 | — |
| I-42d (No. 122) | tetragonal | 0.84 | 0.1170 | -0.064 | — |
| — | — | 0.00 | 0.3984 | 0.241 | — |
| I-42d (No. 122) | tetragonal | — | — | — | 4.05 |
| I-42d (No. 122) | tetragonal | — | — | — | 3.96 |
| I-42d (No. 122) | tetragonal | — | — | — | 4.08 |
Applications
Where MgSiSb2 is used.
Frequently Asked Questions
Common questions about MgSiSb2, answered from cross-validated data.
What is MgSiSb2?
MgSiSb2 is a metastable semiconducting ternary compound consisting of magnesium, silicon, and antimony.
What is MgSiSb2 used for?
What is the band gap of MgSiSb2?
Is MgSiSb2 a metal, semiconductor, or insulator?
Is MgSiSb2 thermodynamically stable?
What is the crystal structure of MgSiSb2?
What is the density of MgSiSb2?
How many polymorphs of MgSiSb2 are known?
What elements does MgSiSb2 contain?
Where does the data for MgSiSb2 come from?
How It Compares
As a unique ternary phase, MgSiSb2 occupies a distinct niche in materials science. Without direct structural siblings in this specific class, it serves as a primary reference point for understanding the interplay between magnesium, silicon, and pnictogen-based bonding environments.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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