SrMgSi
SrMgSi is a thermodynamically stable semimetallic ternary compound composed of strontium, magnesium, and silicon.
About SrMgSi
SrMgSi is a ternary intermetallic compound characterized by its thermodynamically stable nature, sitting firmly on the convex hull. Its electronic structure exhibits near-zero-gap behavior, positioning it as a semimetallic material of interest for fundamental solid-state research.
Given its status as a stable phase with multiple reported structural configurations, this compound serves as a significant subject for studies into ternary silicide systems. Its unique electronic character makes it a candidate for exploring metallic-to-semiconductor transitions in complex lattice environments.
Key Properties
Cross-validated computational properties for SrMgSi, 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 SrMgSi. 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 SrMgSi, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.13 | 0.0000 | -0.471 | — |
| Pnma (No. 62) | orthorhombic | 0.03 | 0.0000 | -3.275 | 3.06 |
| — | — | 0.00 | 0.0000 | -0.409 | — |
| — | — | 0.28 | 0.0097 | -0.399 | — |
| — | — | 0.28 | 0.0432 | -0.366 | — |
| — | — | 0.00 | 0.0686 | -0.341 | — |
| — | — | 1.01 | 0.1417 | -0.267 | — |
| — | — | 0.00 | 0.2416 | -0.168 | — |
| — | — | 0.00 | 0.2931 | -0.116 | — |
| — | — | 0.00 | 0.2934 | -0.116 | — |
| — | — | 0.00 | 0.2934 | -0.116 | — |
| — | — | 0.00 | 0.3182 | -0.091 | — |
Applications
Where SrMgSi is used.
Frequently Asked Questions
Common questions about SrMgSi, answered from cross-validated data.
What is SrMgSi?
SrMgSi is a thermodynamically stable semimetallic ternary compound composed of strontium, magnesium, and silicon.
What is SrMgSi used for?
What is the band gap of SrMgSi?
Is SrMgSi a metal, semiconductor, or insulator?
Is SrMgSi thermodynamically stable?
What is the crystal structure of SrMgSi?
How many polymorphs of SrMgSi are known?
What elements does SrMgSi contain?
Where does the data for SrMgSi come from?
How It Compares
As a stable ternary phase, SrMgSi represents a distinct structural arrangement within the broader landscape of alkaline-earth magnesium silicides. It occupies a unique niche where its electronic properties are defined by its specific atomic coordination, distinguishing it from simpler binary silicides.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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