Mn3Si
Mn3Si is a metallic manganese silicide compound that is considered a promising candidate for synthesis and study within the field of silicon-based anode materials.
About Mn3Si
Mn3Si is a metallic silicide compound that sits near the thermodynamic stability hull, suggesting it is a viable candidate for synthesis and experimental investigation. Its electronic character is defined by its metallic nature, distinguishing it from traditional semiconducting silicon-based materials. As a member of the silicon anode material class, it represents a unique structural configuration of manganese and silicon. The compound is supported by a significant body of structural data, reflecting its status as a recurring subject in materials informatics and solid-state research.
Key Properties
Cross-validated computational properties for Mn3Si, 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 Mn3Si. 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 Mn3Si, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0113 | -13.503 | 7.13 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1064 | -13.408 | 7.23 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 5.88 |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 6.89 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 6.88 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 7.23 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 5.97 |
| P2 (No. 3) | Monoclinic | — | — | — | 5.31 |
| Pm (No. 6) | Monoclinic | — | — | — | 6.15 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 5.92 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 6.05 |
Applications
Where Mn3Si is used.
Frequently Asked Questions
Common questions about Mn3Si, answered from cross-validated data.
What is Mn3Si?
Mn3Si is a metallic manganese silicide compound that is considered a promising candidate for synthesis and study within the field of silicon-based anode materials.
What is Mn3Si used for?
What is the band gap of Mn3Si?
Is Mn3Si a metal, semiconductor, or insulator?
Is Mn3Si thermodynamically stable?
What is the crystal structure of Mn3Si?
What is the density of Mn3Si?
How many polymorphs of Mn3Si are known?
What elements does Mn3Si contain?
Where does the data for Mn3Si come from?
How It Compares
Within the silicon anode materials class.
Within the diverse landscape of silicon anode materials, Mn3Si occupies a distinct metallic niche compared to the more commonly studied semiconducting Si or the insulating characteristics found in various silicides. While materials like Mg2Si and MoSi2 are frequently evaluated for their specific electrochemical storage properties, Mn3Si offers a different structural chemistry that complements the broader exploration of transition metal silicides in battery technology.
Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
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