BaMgSi
BaMgSi is a thermodynamically stable semiconducting intermetallic compound composed of barium, magnesium, and silicon.
About BaMgSi
BaMgSi is a ternary intermetallic compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that has been identified across multiple structural databases. Its stable configuration makes it a subject of interest for researchers investigating complex ternary systems. The compound's specific electronic properties suggest potential utility in specialized semiconductor research where distinct structural stability is required. Its presence in multiple databases highlights its significance as a well-documented material within its compositional class.
Key Properties
Cross-validated computational properties for BaMgSi, aggregated across 5 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 BaMgSi. 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 BaMgSi, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0000 | -0.452 | — |
| — | — | 0.00 | 0.0000 | -0.389 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0000 | -3.344 | 3.69 |
| Pnma (No. 62) | orthorhombic | 0.16 | 0.0413 | -0.411 | — |
| Pnma (No. 62) | orthorhombic | 0.13 | 0.0497 | -3.295 | 3.70 |
| — | — | 0.23 | 0.0505 | -0.339 | — |
| — | — | 0.59 | 0.2180 | -0.171 | — |
| — | — | 0.00 | 0.4366 | 0.047 | — |
| — | — | 0.00 | 0.9211 | 0.532 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.75 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.70 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.75 |
Applications
Where BaMgSi is used.
Frequently Asked Questions
Common questions about BaMgSi, answered from cross-validated data.
What is BaMgSi?
BaMgSi is a thermodynamically stable semiconducting intermetallic compound composed of barium, magnesium, and silicon.
What is BaMgSi used for?
What is the band gap of BaMgSi?
Is BaMgSi a metal, semiconductor, or insulator?
Is BaMgSi thermodynamically stable?
What is the crystal structure of BaMgSi?
How many polymorphs of BaMgSi are known?
What elements does BaMgSi contain?
Where does the data for BaMgSi come from?
How It Compares
As a thermodynamically stable semiconducting phase, BaMgSi occupies a distinct position in the landscape of ternary silicides, serving as a reliable reference point for structural studies in this class of 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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