Hf1Si1Tc2
Hf1Si1Tc2 is a semiconducting ternary compound containing hafnium, silicon, and technetium that is currently the subject of theoretical structural investigation.
About Hf1Si1Tc2
Hf1Si1Tc2 is a complex ternary compound composed of hafnium, silicon, and technetium. As a semiconducting material, it represents a specialized intersection of transition metal chemistry and metalloid integration, garnering interest for its diverse structural possibilities within computational materials science.
While this compound exhibits a range of structural variations in theoretical datasets, its thermodynamic profile suggests it resides above the stability hull. This indicates that the material is likely metastable, requiring specific synthesis conditions to be realized or maintained in a practical experimental setting.
Key Properties
Cross-validated computational properties for Hf1Si1Tc2, aggregated across 2 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.
Reported Structures
Lowest-energy structures reported for Hf1Si1Tc2, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.12 | 3.8285 | -23.250 | 0.81 |
| P2/m (No. 10) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| R3m (No. 160) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Hf1Si1Tc2, answered from cross-validated data.
What is Hf1Si1Tc2?
Hf1Si1Tc2 is a semiconducting ternary compound containing hafnium, silicon, and technetium that is currently the subject of theoretical structural investigation.
What is the band gap of Hf1Si1Tc2?
Is Hf1Si1Tc2 a metal, semiconductor, or insulator?
Is Hf1Si1Tc2 thermodynamically stable?
What is the crystal structure of Hf1Si1Tc2?
What is the density of Hf1Si1Tc2?
How many polymorphs of Hf1Si1Tc2 are known?
What elements does Hf1Si1Tc2 contain?
Where does the data for Hf1Si1Tc2 come from?
How It Compares
As a unique ternary phase, Hf1Si1Tc2 serves as an exploratory entry in the landscape of hafnium-silicon-technetium materials, representing a specialized niche where the electronic properties are dictated by the interplay of its heavy transition metal components.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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