SiTc
SiTc is a thermodynamically stable, metallic silicon-technetium compound investigated for its potential utility in advanced anode applications.
About SiTc
SiTc is a silicon-based compound that stands out within the class of anode materials due to its inherent thermodynamic stability. As a material located on the convex hull, it represents a robust structural configuration that is highly favorable for long-term material performance in electrochemical environments.
Characterized by a metallic electronic nature, this compound offers unique conductivity properties compared to traditional semiconductor-based silicon anodes. Its structural complexity is underscored by a vast library of reported configurations, making it a subject of significant interest for researchers aiming to optimize electrode durability.
Key Properties
Cross-validated computational properties for SiTc, aggregated across 4 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 SiTc. 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 SiTc, 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. |
|---|---|---|---|---|---|
| P213 (No. 198) | cubic | 0.00 | 0.0000 | -17.890 | 7.83 |
| — | — | 0.00 | 0.0000 | -0.490 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0000 | -0.391 | — |
| P213 (No. 198) | cubic | 0.00 | 0.0002 | -0.391 | — |
| — | — | 0.00 | 0.0570 | -0.433 | — |
| — | — | 0.00 | 0.0594 | -0.430 | — |
| — | — | 0.00 | 0.2679 | -0.222 | — |
| — | — | 0.00 | 0.6853 | 0.196 | — |
| — | — | 0.00 | 1.2734 | 0.784 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.52 |
| P1 (No. 1) | triclinic | — | — | — | 6.17 |
| P1 (No. 1) | triclinic | — | — | — | 5.20 |
Applications
Where SiTc is used.
Frequently Asked Questions
Common questions about SiTc, answered from cross-validated data.
What is SiTc?
SiTc is a thermodynamically stable, metallic silicon-technetium compound investigated for its potential utility in advanced anode applications.
What is SiTc used for?
What is the band gap of SiTc?
Is SiTc a metal, semiconductor, or insulator?
Is SiTc thermodynamically stable?
What is the crystal structure of SiTc?
What is the density of SiTc?
How many polymorphs of SiTc are known?
What elements does SiTc contain?
Where does the data for SiTc come from?
How It Compares
Within the silicon anode materials class.
Unlike the widely utilized elemental silicon or common silicides like Mg2Si and MoSi2, SiTc incorporates technetium to achieve a distinct metallic electronic profile. While materials such as FeSi or BaSi2 are frequently studied for their semiconducting behavior, SiTc provides a metallic alternative that may offer different charge transport kinetics in high-performance anode architectures.
Related Compounds
Other Silicon Anode Materials in the database.
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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