CaMgSi
CaMgSi is a thermodynamically stable metallic compound formed from calcium, magnesium, and silicon.
About CaMgSi
CaMgSi is a metallic ternary compound composed of calcium, magnesium, and silicon. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of these elements that persists under standard conditions.
Its metallic nature suggests interesting electron transport properties, making it a subject of interest for fundamental solid-state physics studies. With multiple reported structures across various databases, it is a well-documented material in the context of intermetallic and silicide research.
Key Properties
Cross-validated computational properties for CaMgSi, 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 CaMgSi. 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 CaMgSi, 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 | 0.02 | 0.0000 | -0.512 | — |
| — | — | 0.00 | 0.0000 | -0.450 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -3.423 | 2.25 |
| — | — | 0.00 | 0.0001 | -0.450 | — |
| — | — | 0.20 | 0.0064 | -0.443 | — |
| — | — | 0.00 | 0.0725 | -0.377 | — |
| — | — | 0.00 | 0.0850 | -0.365 | — |
| — | — | 0.80 | 0.0911 | -0.359 | — |
| — | — | 0.00 | 0.2005 | -0.249 | — |
| — | — | 0.00 | 0.2140 | -0.236 | — |
| — | — | 0.00 | 0.2943 | -0.155 | — |
| — | — | 0.00 | 0.3039 | -0.146 | — |
Frequently Asked Questions
Common questions about CaMgSi, answered from cross-validated data.
What is CaMgSi?
CaMgSi is a thermodynamically stable metallic compound formed from calcium, magnesium, and silicon.
What is the band gap of CaMgSi?
Is CaMgSi a metal, semiconductor, or insulator?
Is CaMgSi thermodynamically stable?
What is the crystal structure of CaMgSi?
How many polymorphs of CaMgSi are known?
What elements does CaMgSi contain?
Where does the data for CaMgSi come from?
How It Compares
As a stable metallic silicide, CaMgSi serves as a foundational reference point for ternary systems involving alkaline earth metals and silicon. It occupies a distinct position in the landscape of intermetallic compounds, offering a stable baseline for researchers investigating the interplay between metallic bonding and structural complexity in these specific elemental combinations.
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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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